 
data_p41212_Gd0.60Zr4.40Si4 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Gd0.60 Si4 Zr4.40' 
_chemical_formula_weight          608.08 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Tetragonal
_symmetry_space_group_name_H-M    P4(1)2(1)2 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-y+1/2, x+1/2, z+1/4' 
 'y+1/2, -x+1/2, z+3/4' 
 '-x+1/2, y+1/2, -z+1/4' 
 'x+1/2, -y+1/2, -z+3/4' 
 'y, x, -z' 
 '-y, -x, -z+1/2' 
 
_cell_length_a                    7.1857(4) 
_cell_length_b                    7.1857(4) 
_cell_length_c                    13.1344(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      678.19(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     915 
_cell_measurement_theta_min       3.23 
_cell_measurement_theta_max       29.18
 
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Black
_exptl_crystal_size_max           0.142 
_exptl_crystal_size_mid           0.071 
_exptl_crystal_size_min           0.009 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     5.956 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1082 
_exptl_absorpt_coefficient_mu     12.910 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.2913  
_exptl_absorpt_correction_T_max   0.8685 
_exptl_absorpt_process_details    X-Red 
 
_exptl_special_details 
; 
A numerical absorption correction was based on 
the crystal shape that was originally derived from 
the optical face indexing but later optimized 
against equivalent reflections using STOE X-Shape 
software  (STOE & Cie GmbH, 2004)
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'STOE IPDSII' 
_diffrn_measurement_method        'omega scan'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6654 
_diffrn_reflns_av_R_equivalents   0.1168 
_diffrn_reflns_av_sigmaI/netI     0.0582 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          3.23 
_diffrn_reflns_theta_max          29.18 
_reflns_number_total              915 
_reflns_number_gt                 789 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        X-Area 
_computing_cell_refinement        X-Area 
_computing_data_reduction         X-Red32
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ?
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00052(14) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.92(6) 
_refine_ls_number_reflns          915 
_refine_ls_number_parameters      45 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0348 
_refine_ls_R_factor_gt            0.0264 
_refine_ls_wR_factor_ref          0.0397 
_refine_ls_wR_factor_gt           0.0384 
_refine_ls_goodness_of_fit_ref    0.829 
_refine_ls_restrained_S_all       0.829 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Zr1 Zr 0.00334(7) 0.34811(6) 0.03528(2) 0.00787(13) Uani 0.699(4) 1 d P . . 
Gd1 Gd 0.00334(7) 0.34811(6) 0.03528(2) 0.00787(13) Uani 0.301(4) 1 d P . . 
Zr2 Zr -0.00081(9) 0.85408(7) 0.12609(4) 0.00605(12) Uani 1 1 d . . . 
Zr3 Zr 0.67575(9) 0.67575(9) 0.0000 0.00508(15) Uani 1 2 d S . . 
Si1 Si 0.1454(3) 0.2051(3) 0.82091(9) 0.0088(3) Uani 1 1 d . . . 
Si2 Si 0.0504(3) 0.7003(3) 0.93716(9) 0.0073(3) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Zr1 Si1 2.7914(15) 7_556 ? 
Zr1 Si2 2.8599(19) 1_554 ? 
Zr1 Si2 2.8695(15) 3_554 ? 
Zr1 Si1 2.9510(18) 6_455 ? 
Zr1 Si1 3.0282(16) 3_554 ? 
Zr1 Si2 3.0739(16) 7_456 ? 
Zr1 Si1 3.1662(13) 1_554 ? 
Zr1 Zr3 3.3381(4) 3_545 ? 
Zr1 Zr3 3.3614(5) 1_455 ? 
Zr1 Zr2 3.4537(7) 4_454 ? 
Zr1 Zr2 3.4538(7) 7_455 ? 
Zr1 Gd1 3.6241(10) 7 ? 
Zr2 Si1 2.656(2) 7_566 ? 
Zr2 Si1 2.700(2) 3_554 ? 
Zr2 Si2 2.701(2) 7_466 ? 
Zr2 Si2 2.731(2) 3_554 ? 
Zr2 Si2 2.7413(16) 1_554 ? 
Zr2 Si1 2.7943(15) 2_564 ? 
Zr2 Zr3 3.0938(10) 3 ? 
Zr2 Zr3 3.1283(10) 1_455 ? 
Zr2 Gd1 3.4537(7) 3 ? 
Zr2 Zr1 3.4537(7) 3 ? 
Zr2 Zr1 3.4538(7) 7_565 ? 
Zr2 Gd1 3.4538(7) 7_565 ? 
Zr3 Si2 2.7654(13) 3_654 ? 
Zr3 Si2 2.7654(13) 6_565 ? 
Zr3 Si2 2.8215(19) 1_654 ? 
Zr3 Si2 2.8215(19) 7_566 ? 
Zr3 Si1 2.8992(19) 6 ? 
Zr3 Si1 2.8992(19) 3_554 ? 
Zr3 Zr2 3.0938(10) 4_454 ? 
Zr3 Zr2 3.0938(10) 5_545 ? 
Zr3 Zr2 3.1283(10) 1_655 ? 
Zr3 Zr2 3.1284(10) 7_565 ? 
Zr3 Zr1 3.3381(4) 4_554 ? 
Zr3 Gd1 3.3381(4) 4_554 ? 
Si1 Si2 2.515(2) 4_454 ? 
Si1 Zr2 2.656(2) 7_456 ? 
Si1 Zr2 2.700(2) 4_455 ? 
Si1 Gd1 2.7914(15) 7_556 ? 
Si1 Zr1 2.7914(15) 7_556 ? 
Si1 Zr2 2.7943(15) 2_565 ? 
Si1 Zr3 2.8992(19) 4_455 ? 
Si1 Gd1 2.9510(18) 6 ? 
Si1 Zr1 2.9510(18) 6 ? 
Si1 Zr1 3.0283(16) 4_455 ? 
Si1 Gd1 3.0283(16) 4_455 ? 
Si1 Zr1 3.1663(13) 1_556 ? 
Si2 Si1 2.515(2) 3 ? 
Si2 Zr2 2.701(2) 7_466 ? 
Si2 Zr2 2.731(2) 4_455 ? 
Si2 Zr2 2.7413(15) 1_556 ? 
Si2 Zr3 2.7654(13) 4_465 ? 
Si2 Zr3 2.8215(19) 1_456 ? 
Si2 Zr1 2.8599(19) 1_556 ? 
Si2 Gd1 2.8599(19) 1_556 ? 
Si2 Gd1 2.8694(15) 4_455 ? 
Si2 Zr1 2.8694(15) 4_455 ? 
Si2 Zr1 3.0739(16) 7_566 ? 
Si2 Gd1 3.0739(16) 7_566 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Si1 Zr1 Si2 134.85(5) 7_556 1_554 ? 
Si1 Zr1 Si2 93.38(4) 7_556 3_554 ? 
Si2 Zr1 Si2 85.716(19) 1_554 3_554 ? 
Si1 Zr1 Si1 134.82(4) 7_556 6_455 ? 
Si2 Zr1 Si1 90.28(4) 1_554 6_455 ? 
Si2 Zr1 Si1 87.12(4) 3_554 6_455 ? 
Si1 Zr1 Si1 84.50(2) 7_556 3_554 ? 
Si2 Zr1 Si1 50.48(4) 1_554 3_554 ? 
Si2 Zr1 Si1 83.56(4) 3_554 3_554 ? 
Si1 Zr1 Si1 140.13(3) 6_455 3_554 ? 
Si1 Zr1 Si2 85.71(5) 7_556 7_456 ? 
Si2 Zr1 Si2 138.82(3) 1_554 7_456 ? 
Si2 Zr1 Si2 84.81(2) 3_554 7_456 ? 
Si1 Zr1 Si2 49.30(4) 6_455 7_456 ? 
Si1 Zr1 Si2 164.31(3) 3_554 7_456 ? 
Si1 Zr1 Si1 105.36(3) 7_556 1_554 ? 
Si2 Zr1 Si1 81.27(4) 1_554 1_554 ? 
Si2 Zr1 Si1 161.26(4) 3_554 1_554 ? 
Si1 Zr1 Si1 79.55(2) 6_455 1_554 ? 
Si1 Zr1 Si1 98.24(3) 3_554 1_554 ? 
Si2 Zr1 Si1 96.16(4) 7_456 1_554 ? 
Si1 Zr1 Zr3 55.60(4) 7_556 3_545 ? 
Si2 Zr1 Zr3 138.99(4) 1_554 3_545 ? 
Si2 Zr1 Zr3 53.42(4) 3_554 3_545 ? 
Si1 Zr1 Zr3 90.87(3) 6_455 3_545 ? 
Si1 Zr1 Zr3 113.44(2) 3_554 3_545 ? 
Si2 Zr1 Zr3 50.89(2) 7_456 3_545 ? 
Si1 Zr1 Zr3 139.04(4) 1_554 3_545 ? 
Si1 Zr1 Zr3 145.34(3) 7_556 1_455 ? 
Si2 Zr1 Zr3 53.20(4) 1_554 1_455 ? 
Si2 Zr1 Zr3 51.97(3) 3_554 1_455 ? 
Si1 Zr1 Zr3 54.21(4) 6_455 1_455 ? 
Si1 Zr1 Zr3 90.67(5) 3_554 1_455 ? 
Si2 Zr1 Zr3 90.43(5) 7_456 1_455 ? 
Si1 Zr1 Zr3 109.29(3) 1_554 1_455 ? 
Zr3 Zr1 Zr3 96.107(13) 3_545 1_455 ? 
Si1 Zr1 Zr2 101.33(4) 7_556 4_454 ? 
Si2 Zr1 Zr2 50.19(4) 1_554 4_454 ? 
Si2 Zr1 Zr2 129.20(5) 3_554 4_454 ? 
Si1 Zr1 Zr2 113.02(3) 6_455 4_454 ? 
Si1 Zr1 Zr2 50.55(3) 3_554 4_454 ? 
Si2 Zr1 Zr2 144.03(3) 7_456 4_454 ? 
Si1 Zr1 Zr2 47.89(4) 1_554 4_454 ? 
Zr3 Zr1 Zr2 155.60(2) 3_545 4_454 ? 
Zr3 Zr1 Zr2 101.833(19) 1_455 4_454 ? 
Si1 Zr1 Zr2 101.40(4) 7_556 7_455 ? 
Si2 Zr1 Zr2 113.74(3) 1_554 7_455 ? 
Si2 Zr1 Zr2 129.50(5) 3_554 7_455 ? 
Si1 Zr1 Zr2 49.09(4) 6_455 7_455 ? 
Si1 Zr1 Zr2 145.26(3) 3_554 7_455 ? 
Si2 Zr1 Zr2 49.24(3) 7_456 7_455 ? 
Si1 Zr1 Zr2 47.06(4) 1_554 7_455 ? 
Zr3 Zr1 Zr2 97.437(16) 3_545 7_455 ? 
Zr3 Zr1 Zr2 101.91(2) 1_455 7_455 ? 
Zr2 Zr1 Zr2 94.916(14) 4_454 7_455 ? 
Si1 Zr1 Gd1 57.40(3) 7_556 7 ? 
Si2 Zr1 Gd1 114.13(4) 1_554 7 ? 
Si2 Zr1 Gd1 150.77(3) 3_554 7 ? 
Si1 Zr1 Gd1 112.73(4) 6_455 7 ? 
Si1 Zr1 Gd1 92.80(4) 3_554 7 ? 
Si2 Zr1 Gd1 92.22(4) 7_456 7 ? 
Si1 Zr1 Gd1 47.96(3) 1_554 7 ? 
Zr3 Zr1 Gd1 103.06(2) 3_545 7 ? 
Zr3 Zr1 Gd1 157.257(14) 1_455 7 ? 
Zr2 Zr1 Gd1 64.118(13) 4_454 7 ? 
Zr2 Zr1 Gd1 63.838(12) 7_455 7 ? 
Si1 Zr2 Si1 93.99(3) 7_566 3_554 ? 
Si1 Zr2 Si2 96.43(6) 7_566 7_466 ? 
Si1 Zr2 Si2 146.46(4) 3_554 7_466 ? 
Si1 Zr2 Si2 147.67(4) 7_566 3_554 ? 
Si1 Zr2 Si2 92.76(6) 3_554 3_554 ? 
Si2 Zr2 Si2 95.18(3) 7_466 3_554 ? 
Si1 Zr2 Si2 118.69(5) 7_566 1_554 ? 
Si1 Zr2 Si2 55.06(5) 3_554 1_554 ? 
Si2 Zr2 Si2 92.23(6) 7_466 1_554 ? 
Si2 Zr2 Si2 90.82(5) 3_554 1_554 ? 
Si1 Zr2 Si1 95.00(6) 7_566 2_564 ? 
Si1 Zr2 Si1 116.99(6) 3_554 2_564 ? 
Si2 Zr2 Si1 93.76(5) 7_466 2_564 ? 
Si2 Zr2 Si1 54.15(5) 3_554 2_564 ? 
Si2 Zr2 Si1 144.84(5) 1_554 2_564 ? 
Si1 Zr2 Zr3 59.98(4) 7_566 3 ? 
Si1 Zr2 Zr3 151.16(4) 3_554 3 ? 
Si2 Zr2 Zr3 56.52(3) 7_466 3 ? 
Si2 Zr2 Zr3 103.25(4) 3_554 3 ? 
Si2 Zr2 Zr3 146.30(5) 1_554 3 ? 
Si1 Zr2 Zr3 58.73(4) 2_564 3 ? 
Si1 Zr2 Zr3 151.09(4) 7_566 1_455 ? 
Si1 Zr2 Zr3 102.42(4) 3_554 1_455 ? 
Si2 Zr2 Zr3 57.34(4) 7_466 1_455 ? 
Si2 Zr2 Zr3 55.83(3) 3_554 1_455 ? 
Si2 Zr2 Zr3 57.00(4) 1_554 1_455 ? 
Si1 Zr2 Zr3 98.41(5) 2_564 1_455 ? 
Zr3 Zr2 Zr3 106.42(2) 3 1_455 ? 
Si1 Zr2 Gd1 103.85(4) 7_566 3 ? 
Si1 Zr2 Gd1 60.47(3) 3_554 3 ? 
Si2 Zr2 Gd1 145.10(4) 7_466 3 ? 
Si2 Zr2 Gd1 53.55(4) 3_554 3 ? 
Si2 Zr2 Gd1 102.19(5) 1_554 3 ? 
Si1 Zr2 Gd1 56.81(3) 2_564 3 ? 
Zr3 Zr2 Gd1 110.844(19) 3 3 ? 
Zr3 Zr2 Gd1 104.929(18) 1_455 3 ? 
Si1 Zr2 Zr1 103.85(4) 7_566 3 ? 
Si1 Zr2 Zr1 60.47(3) 3_554 3 ? 
Si2 Zr2 Zr1 145.10(4) 7_466 3 ? 
Si2 Zr2 Zr1 53.55(4) 3_554 3 ? 
Si2 Zr2 Zr1 102.19(5) 1_554 3 ? 
Si1 Zr2 Zr1 56.81(3) 2_564 3 ? 
Zr3 Zr2 Zr1 110.844(19) 3 3 ? 
Zr3 Zr2 Zr1 104.929(18) 1_455 3 ? 
Gd1 Zr2 Zr1 0.00(2) 3 3 ? 
Si1 Zr2 Zr1 60.77(3) 7_566 7_565 ? 
Si1 Zr2 Zr1 55.70(4) 3_554 7_565 ? 
Si2 Zr2 Zr1 103.08(3) 7_466 7_565 ? 
Si2 Zr2 Zr1 144.03(4) 3_554 7_565 ? 
Si2 Zr2 Zr1 58.14(4) 1_554 7_565 ? 
Si1 Zr2 Zr1 151.54(5) 2_564 7_565 ? 
Zr3 Zr2 Zr1 112.692(17) 3 7_565 ? 
Zr3 Zr2 Zr1 109.976(18) 1_455 7_565 ? 
Gd1 Zr2 Zr1 111.563(19) 3 7_565 ? 
Zr1 Zr2 Zr1 111.563(19) 3 7_565 ? 
Si1 Zr2 Gd1 60.77(3) 7_566 7_565 ? 
Si1 Zr2 Gd1 55.70(4) 3_554 7_565 ? 
Si2 Zr2 Gd1 103.08(3) 7_466 7_565 ? 
Si2 Zr2 Gd1 144.03(4) 3_554 7_565 ? 
Si2 Zr2 Gd1 58.14(4) 1_554 7_565 ? 
Si1 Zr2 Gd1 151.54(5) 2_564 7_565 ? 
Zr3 Zr2 Gd1 112.692(17) 3 7_565 ? 
Zr3 Zr2 Gd1 109.976(18) 1_455 7_565 ? 
Gd1 Zr2 Gd1 111.563(19) 3 7_565 ? 
Zr1 Zr2 Gd1 111.563(19) 3 7_565 ? 
Zr1 Zr2 Gd1 0.000(13) 7_565 7_565 ? 
Si2 Zr3 Si2 179.72(11) 3_654 6_565 ? 
Si2 Zr3 Si2 88.45(6) 3_654 1_654 ? 
Si2 Zr3 Si2 91.75(3) 6_565 1_654 ? 
Si2 Zr3 Si2 91.75(3) 3_654 7_566 ? 
Si2 Zr3 Si2 88.45(6) 6_565 7_566 ? 
Si2 Zr3 Si2 88.07(8) 1_654 7_566 ? 
Si2 Zr3 Si1 90.14(6) 3_654 6 ? 
Si2 Zr3 Si1 89.66(5) 6_565 6 ? 
Si2 Zr3 Si1 92.11(4) 1_654 6 ? 
Si2 Zr3 Si1 178.10(5) 7_566 6 ? 
Si2 Zr3 Si1 89.65(5) 3_654 3_554 ? 
Si2 Zr3 Si1 90.14(6) 6_565 3_554 ? 
Si2 Zr3 Si1 178.10(5) 1_654 3_554 ? 
Si2 Zr3 Si1 92.11(4) 7_566 3_554 ? 
Si1 Zr3 Si1 87.77(8) 6 3_554 ? 
Si2 Zr3 Zr2 125.17(6) 3_654 4_454 ? 
Si2 Zr3 Zr2 54.55(5) 6_565 4_454 ? 
Si2 Zr3 Zr2 125.76(3) 1_654 4_454 ? 
Si2 Zr3 Zr2 126.03(4) 7_566 4_454 ? 
Si1 Zr3 Zr2 52.50(4) 6 4_454 ? 
Si1 Zr3 Zr2 55.47(3) 3_554 4_454 ? 
Si2 Zr3 Zr2 54.55(5) 3_654 5_545 ? 
Si2 Zr3 Zr2 125.17(6) 6_565 5_545 ? 
Si2 Zr3 Zr2 126.03(4) 1_654 5_545 ? 
Si2 Zr3 Zr2 125.76(3) 7_566 5_545 ? 
Si1 Zr3 Zr2 55.47(3) 6 5_545 ? 
Si1 Zr3 Zr2 52.50(4) 3_554 5_545 ? 
Zr2 Zr3 Zr2 70.71(3) 4_454 5_545 ? 
Si2 Zr3 Zr2 54.79(5) 3_654 1_655 ? 
Si2 Zr3 Zr2 125.49(6) 6_565 1_655 ? 
Si2 Zr3 Zr2 54.57(3) 1_654 1_655 ? 
Si2 Zr3 Zr2 53.69(4) 7_566 1_655 ? 
Si1 Zr3 Zr2 127.78(4) 6 1_655 ? 
Si1 Zr3 Zr2 124.20(3) 3_554 1_655 ? 
Zr2 Zr3 Zr2 179.640(18) 4_454 1_655 ? 
Zr2 Zr3 Zr2 109.233(11) 5_545 1_655 ? 
Si2 Zr3 Zr2 125.49(6) 3_654 7_565 ? 
Si2 Zr3 Zr2 54.79(5) 6_565 7_565 ? 
Si2 Zr3 Zr2 53.69(4) 1_654 7_565 ? 
Si2 Zr3 Zr2 54.57(3) 7_566 7_565 ? 
Si1 Zr3 Zr2 124.20(3) 6 7_565 ? 
Si1 Zr3 Zr2 127.78(4) 3_554 7_565 ? 
Zr2 Zr3 Zr2 109.234(11) 4_454 7_565 ? 
Zr2 Zr3 Zr2 179.639(18) 5_545 7_565 ? 
Zr2 Zr3 Zr2 70.83(3) 1_655 7_565 ? 
Si2 Zr3 Zr1 120.39(3) 3_654 4_554 ? 
Si2 Zr3 Zr1 59.60(3) 6_565 4_554 ? 
Si2 Zr3 Zr1 54.76(3) 1_654 4_554 ? 
Si2 Zr3 Zr1 126.29(4) 7_566 4_554 ? 
Si1 Zr3 Zr1 52.60(3) 6 4_554 ? 
Si1 Zr3 Zr1 126.34(4) 3_554 4_554 ? 
Zr2 Zr3 Zr1 71.103(17) 4_454 4_554 ? 
Zr2 Zr3 Zr1 107.89(2) 5_545 4_554 ? 
Zr2 Zr3 Zr1 109.24(2) 1_655 4_554 ? 
Zr2 Zr3 Zr1 71.771(17) 7_565 4_554 ? 
Si2 Zr3 Gd1 120.39(3) 3_654 4_554 ? 
Si2 Zr3 Gd1 59.60(3) 6_565 4_554 ? 
Si2 Zr3 Gd1 54.76(3) 1_654 4_554 ? 
Si2 Zr3 Gd1 126.29(4) 7_566 4_554 ? 
Si1 Zr3 Gd1 52.60(3) 6 4_554 ? 
Si1 Zr3 Gd1 126.34(4) 3_554 4_554 ? 
Zr2 Zr3 Gd1 71.103(17) 4_454 4_554 ? 
Zr2 Zr3 Gd1 107.89(2) 5_545 4_554 ? 
Zr2 Zr3 Gd1 109.24(2) 1_655 4_554 ? 
Zr2 Zr3 Gd1 71.771(17) 7_565 4_554 ? 
Zr1 Zr3 Gd1 0.000(16) 4_554 4_554 ? 
Si2 Si1 Zr2 134.08(7) 4_454 7_456 ? 
Si2 Si1 Zr2 63.31(5) 4_454 4_455 ? 
Zr2 Si1 Zr2 143.69(5) 7_456 4_455 ? 
Si2 Si1 Gd1 138.89(8) 4_454 7_556 ? 
Zr2 Si1 Gd1 86.82(5) 7_456 7_556 ? 
Zr2 Si1 Gd1 86.40(5) 4_455 7_556 ? 
Si2 Si1 Zr1 138.89(8) 4_454 7_556 ? 
Zr2 Si1 Zr1 86.82(5) 7_456 7_556 ? 
Zr2 Si1 Zr1 86.40(5) 4_455 7_556 ? 
Gd1 Si1 Zr1 0.00(3) 7_556 7_556 ? 
Si2 Si1 Zr2 61.64(5) 4_454 2_565 ? 
Zr2 Si1 Zr2 82.08(6) 7_456 2_565 ? 
Zr2 Si1 Zr2 124.90(6) 4_455 2_565 ? 
Gd1 Si1 Zr2 137.27(7) 7_556 2_565 ? 
Zr1 Si1 Zr2 137.27(7) 7_556 2_565 ? 
Si2 Si1 Zr3 115.03(5) 4_454 4_455 ? 
Zr2 Si1 Zr3 67.52(5) 7_456 4_455 ? 
Zr2 Si1 Zr3 141.94(7) 4_455 4_455 ? 
Gd1 Si1 Zr3 71.80(4) 7_556 4_455 ? 
Zr1 Si1 Zr3 71.80(4) 7_556 4_455 ? 
Zr2 Si1 Zr3 65.80(4) 2_565 4_455 ? 
Si2 Si1 Gd1 67.89(5) 4_454 6 ? 
Zr2 Si1 Gd1 137.61(7) 7_456 6 ? 
Zr2 Si1 Gd1 75.21(6) 4_455 6 ? 
Gd1 Si1 Gd1 78.32(5) 7_556 6 ? 
Zr1 Si1 Gd1 78.32(5) 7_556 6 ? 
Zr2 Si1 Gd1 82.61(4) 2_565 6 ? 
Zr3 Si1 Gd1 70.13(4) 4_455 6 ? 
Si2 Si1 Zr1 67.89(5) 4_454 6 ? 
Zr2 Si1 Zr1 137.61(7) 7_456 6 ? 
Zr2 Si1 Zr1 75.21(6) 4_455 6 ? 
Gd1 Si1 Zr1 78.32(5) 7_556 6 ? 
Zr1 Si1 Zr1 78.32(5) 7_556 6 ? 
Zr2 Si1 Zr1 82.61(4) 2_565 6 ? 
Zr3 Si1 Zr1 70.13(4) 4_455 6 ? 
Gd1 Si1 Zr1 0.00(2) 6 6 ? 
Si2 Si1 Zr1 61.29(5) 4_454 4_455 ? 
Zr2 Si1 Zr1 82.53(5) 7_456 4_455 ? 
Zr2 Si1 Zr1 83.62(5) 4_455 4_455 ? 
Gd1 Si1 Zr1 146.31(5) 7_556 4_455 ? 
Zr1 Si1 Zr1 146.31(5) 7_556 4_455 ? 
Zr2 Si1 Zr1 72.64(4) 2_565 4_455 ? 
Zr3 Si1 Zr1 131.03(7) 4_455 4_455 ? 
Gd1 Si1 Zr1 129.16(6) 6 4_455 ? 
Zr1 Si1 Zr1 129.16(6) 6 4_455 ? 
Si2 Si1 Gd1 61.29(5) 4_454 4_455 ? 
Zr2 Si1 Gd1 82.53(5) 7_456 4_455 ? 
Zr2 Si1 Gd1 83.62(5) 4_455 4_455 ? 
Gd1 Si1 Gd1 146.31(5) 7_556 4_455 ? 
Zr1 Si1 Gd1 146.31(5) 7_556 4_455 ? 
Zr2 Si1 Gd1 72.64(4) 2_565 4_455 ? 
Zr3 Si1 Gd1 131.03(7) 4_455 4_455 ? 
Gd1 Si1 Gd1 129.16(6) 6 4_455 ? 
Zr1 Si1 Gd1 129.16(6) 6 4_455 ? 
Zr1 Si1 Gd1 0.00(2) 4_455 4_455 ? 
Si2 Si1 Zr1 116.42(6) 4_454 1_556 ? 
Zr2 Si1 Zr1 72.17(4) 7_456 1_556 ? 
Zr2 Si1 Zr1 71.64(4) 4_455 1_556 ? 
Gd1 Si1 Zr1 74.64(3) 7_556 1_556 ? 
Zr1 Si1 Zr1 74.64(3) 7_556 1_556 ? 
Zr2 Si1 Zr1 138.07(7) 2_565 1_556 ? 
Zr3 Si1 Zr1 128.05(6) 4_455 1_556 ? 
Gd1 Si1 Zr1 138.02(7) 6 1_556 ? 
Zr1 Si1 Zr1 138.02(7) 6 1_556 ? 
Zr1 Si1 Zr1 71.67(3) 4_455 1_556 ? 
Gd1 Si1 Zr1 71.67(3) 4_455 1_556 ? 
Si1 Si2 Zr2 134.78(7) 3 7_466 ? 
Si1 Si2 Zr2 64.21(5) 3 4_455 ? 
Zr2 Si2 Zr2 138.11(6) 7_466 4_455 ? 
Si1 Si2 Zr2 61.63(5) 3 1_556 ? 
Zr2 Si2 Zr2 83.55(6) 7_466 1_556 ? 
Zr2 Si2 Zr2 125.79(6) 4_455 1_556 ? 
Si1 Si2 Zr3 116.36(7) 3 4_465 ? 
Zr2 Si2 Zr3 68.93(5) 7_466 4_465 ? 
Zr2 Si2 Zr3 69.38(5) 4_455 4_465 ? 
Zr2 Si2 Zr3 135.93(7) 1_556 4_465 ? 
Si1 Si2 Zr3 116.89(6) 3 1_456 ? 
Zr2 Si2 Zr3 68.97(5) 7_466 1_456 ? 
Zr2 Si2 Zr3 144.64(7) 4_455 1_456 ? 
Zr2 Si2 Zr3 68.42(4) 1_556 1_456 ? 
Zr3 Si2 Zr3 126.22(7) 4_465 1_456 ? 
Si1 Si2 Zr1 68.23(5) 3 1_556 ? 
Zr2 Si2 Zr1 141.31(7) 7_466 1_556 ? 
Zr2 Si2 Zr1 76.26(6) 4_455 1_556 ? 
Zr2 Si2 Zr1 86.15(4) 1_556 1_556 ? 
Zr3 Si2 Zr1 136.40(7) 4_465 1_556 ? 
Zr3 Si2 Zr1 72.54(4) 1_456 1_556 ? 
Si1 Si2 Gd1 68.23(5) 3 1_556 ? 
Zr2 Si2 Gd1 141.31(7) 7_466 1_556 ? 
Zr2 Si2 Gd1 76.26(6) 4_455 1_556 ? 
Zr2 Si2 Gd1 86.15(4) 1_556 1_556 ? 
Zr3 Si2 Gd1 136.40(7) 4_465 1_556 ? 
Zr3 Si2 Gd1 72.54(4) 1_456 1_556 ? 
Zr1 Si2 Gd1 0.00(2) 1_556 1_556 ? 
Si1 Si2 Gd1 139.41(8) 3 4_455 ? 
Zr2 Si2 Gd1 85.81(5) 7_466 4_455 ? 
Zr2 Si2 Gd1 86.16(5) 4_455 4_455 ? 
Zr2 Si2 Gd1 140.07(7) 1_556 4_455 ? 
Zr3 Si2 Gd1 73.22(3) 4_465 4_455 ? 
Zr3 Si2 Gd1 71.82(4) 1_456 4_455 ? 
Zr1 Si2 Gd1 78.59(4) 1_556 4_455 ? 
Gd1 Si2 Gd1 78.59(4) 1_556 4_455 ? 
Si1 Si2 Zr1 139.41(8) 3 4_455 ? 
Zr2 Si2 Zr1 85.81(5) 7_466 4_455 ? 
Zr2 Si2 Zr1 86.16(5) 4_455 4_455 ? 
Zr2 Si2 Zr1 140.07(7) 1_556 4_455 ? 
Zr3 Si2 Zr1 73.22(3) 4_465 4_455 ? 
Zr3 Si2 Zr1 71.82(4) 1_456 4_455 ? 
Zr1 Si2 Zr1 78.59(4) 1_556 4_455 ? 
Gd1 Si2 Zr1 78.59(4) 1_556 4_455 ? 
Gd1 Si2 Zr1 0.00(2) 4_455 4_455 ? 
Si1 Si2 Zr1 62.81(5) 3 7_566 ? 
Zr2 Si2 Zr1 80.58(5) 7_466 7_566 ? 
Zr2 Si2 Zr1 81.40(5) 4_455 7_566 ? 
Zr2 Si2 Zr1 72.62(4) 1_556 7_566 ? 
Zr3 Si2 Zr1 69.50(4) 4_465 7_566 ? 
Zr3 Si2 Zr1 132.36(7) 1_456 7_566 ? 
Zr1 Si2 Zr1 131.01(6) 1_556 7_566 ? 
Gd1 Si2 Zr1 131.01(6) 1_556 7_566 ? 
Gd1 Si2 Zr1 142.72(5) 4_455 7_566 ? 
Zr1 Si2 Zr1 142.72(5) 4_455 7_566 ? 
Si1 Si2 Gd1 62.81(5) 3 7_566 ? 
Zr2 Si2 Gd1 80.58(5) 7_466 7_566 ? 
Zr2 Si2 Gd1 81.40(5) 4_455 7_566 ? 
Zr2 Si2 Gd1 72.62(4) 1_556 7_566 ? 
Zr3 Si2 Gd1 69.50(4) 4_465 7_566 ? 
Zr3 Si2 Gd1 132.36(7) 1_456 7_566 ? 
Zr1 Si2 Gd1 131.01(6) 1_556 7_566 ? 
Gd1 Si2 Gd1 131.01(6) 1_556 7_566 ? 
Gd1 Si2 Gd1 142.72(5) 4_455 7_566 ? 
Zr1 Si2 Gd1 142.72(5) 4_455 7_566 ? 
Zr1 Si2 Gd1 0.000(13) 7_566 7_566 ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              29.18 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.868 
_refine_diff_density_min   -2.286 
_refine_diff_density_rms    0.328  


data_p41212_Gd1.95Zr3.05Si4
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Gd1.95 Si4 Zr3.05' 
_chemical_formula_weight          697.05 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Tetragonal 
_symmetry_space_group_name_H-M    P4(1)2(1)2 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-y+1/2, x+1/2, z+1/4' 
 'y+1/2, -x+1/2, z+3/4' 
 '-x+1/2, y+1/2, -z+1/4' 
 'x+1/2, -y+1/2, -z+3/4' 
 'y, x, -z' 
 '-y, -x, -z+1/2' 
 
_cell_length_a                    7.3253(9) 
_cell_length_b                    7.3253(9) 
_cell_length_c                    13.416(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      719.91(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     963 
_cell_measurement_theta_min       3.17 
_cell_measurement_theta_max       29.18 
 
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Black 
_exptl_crystal_size_max           0.120 
_exptl_crystal_size_mid           0.049 
_exptl_crystal_size_min           0.007 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.431 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1211 
_exptl_absorpt_coefficient_mu     22.516 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.2200 
_exptl_absorpt_correction_T_max   0.7588 
_exptl_absorpt_process_details    X-Red 
 
_exptl_special_details 
; 
A numerical absorption correction was based on 
the crystal shape that was originally derived from 
the optical face indexing but later optimized 
against equivalent reflections using STOE X-Shape 
software  (STOE & Cie GmbH, 2004)
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'STOE IPDSII' 
_diffrn_measurement_method        'omega scan' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6591 
_diffrn_reflns_av_R_equivalents   0.0960 
_diffrn_reflns_av_sigmaI/netI     0.0811 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          3.17 
_diffrn_reflns_theta_max          29.18 
_reflns_number_total              963 
_reflns_number_gt                 696 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        X-Area
_computing_cell_refinement        X-Area 
_computing_data_reduction         X-Red32 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0171P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ? 
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00006(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.0(6) 
_refine_ls_number_reflns          963 
_refine_ls_number_parameters      47 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0733 
_refine_ls_R_factor_gt            0.0445 
_refine_ls_wR_factor_ref          0.0570 
_refine_ls_wR_factor_gt           0.0530 
_refine_ls_goodness_of_fit_ref    0.917 
_refine_ls_restrained_S_all       0.917 
_refine_ls_shift/su_max           0.007 
_refine_ls_shift/su_mean          0.002 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Zr1 Zr 0.00502(15) 0.34760(13) 0.03612(4) 0.0110(2) Uani 0.24(2) 1 d P . . 
Gd1 Gd 0.00502(15) 0.34760(13) 0.03612(4) 0.0110(2) Uani 0.76(2) 1 d P . . 
Zr2 Zr -0.0001(2) 0.85435(17) 0.12520(12) 0.0139(3) Uani 0.855(13) 1 d P . . 
Gd2 Gd -0.0001(2) 0.85435(17) 0.12520(12) 0.0139(3) Uani 0.145(13) 1 d P . . 
Zr3 Zr 0.6764(2) 0.6764(2) 0.0000 0.0123(6) Uani 0.858(16) 2 d SP . . 
Gd3 Gd 0.6764(2) 0.6764(2) 0.0000 0.0123(6) Uani 0.142(16) 2 d SP . . 
Si1 Si 0.1454(8) 0.2065(7) 0.8176(3) 0.0153(10) Uani 1 1 d . . . 
Si2 Si 0.0510(6) 0.7050(6) 0.9368(3) 0.0083(9) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Zr1 Si1 2.868(4) 7_556 ? 
Zr1 Si2 2.945(4) 3_554 ? 
Zr1 Si2 2.957(4) 1_554 ? 
Zr1 Si1 3.006(5) 6_455 ? 
Zr1 Si1 3.066(4) 3_554 ? 
Zr1 Si2 3.112(3) 7_456 ? 
Zr1 Gd3 3.4019(8) 3_545 ? 
Zr1 Zr3 3.4019(8) 3_545 ? 
Zr1 Gd3 3.4396(11) 1_455 ? 
Zr1 Zr3 3.4396(11) 1_455 ? 
Zr1 Zr2 3.5202(19) 7_455 ? 
Zr1 Gd2 3.5202(19) 7_455 ? 
Zr2 Si1 2.725(7) 7_566 ? 
Zr2 Si2 2.726(5) 7_466 ? 
Zr2 Si1 2.751(6) 3_554 ? 
Zr2 Si2 2.780(4) 1_554 ? 
Zr2 Si2 2.806(5) 3_554 ? 
Zr2 Si1 2.827(4) 2_564 ? 
Zr2 Gd3 3.168(2) 3 ? 
Zr2 Zr3 3.168(2) 3 ? 
Zr2 Gd3 3.183(3) 1_455 ? 
Zr2 Zr3 3.183(3) 1_455 ? 
Zr2 Zr1 3.5202(19) 7_565 ? 
Zr2 Gd1 3.5202(19) 7_565 ? 
Zr3 Si2 2.807(3) 3_654 ? 
Zr3 Si2 2.807(3) 6_565 ? 
Zr3 Si2 2.880(5) 7_566 ? 
Zr3 Si2 2.880(5) 1_654 ? 
Zr3 Si1 2.956(5) 6 ? 
Zr3 Si1 2.956(5) 3_554 ? 
Zr3 Gd2 3.168(2) 4_454 ? 
Zr3 Zr2 3.168(2) 4_454 ? 
Zr3 Gd2 3.168(2) 5_545 ? 
Zr3 Zr2 3.168(2) 5_545 ? 
Zr3 Gd2 3.183(3) 7_565 ? 
Zr3 Zr2 3.183(3) 7_565 ? 
Si1 Si2 2.535(5) 4_454 ? 
Si1 Gd2 2.725(7) 7_456 ? 
Si1 Zr2 2.725(7) 7_456 ? 
Si1 Gd2 2.751(6) 4_455 ? 
Si1 Zr2 2.751(6) 4_455 ? 
Si1 Gd2 2.827(4) 2_565 ? 
Si1 Zr2 2.827(4) 2_565 ? 
Si1 Zr1 2.868(4) 7_556 ? 
Si1 Gd1 2.868(4) 7_556 ? 
Si1 Gd3 2.956(5) 4_455 ? 
Si1 Zr3 2.956(5) 4_455 ? 
Si1 Gd1 3.006(5) 6 ? 
Si2 Si1 2.535(5) 3 ? 
Si2 Gd2 2.726(5) 7_466 ? 
Si2 Zr2 2.726(5) 7_466 ? 
Si2 Gd2 2.780(4) 1_556 ? 
Si2 Zr2 2.780(4) 1_556 ? 
Si2 Gd2 2.806(5) 4_455 ? 
Si2 Zr2 2.806(5) 4_455 ? 
Si2 Gd3 2.807(3) 4_465 ? 
Si2 Zr3 2.807(3) 4_465 ? 
Si2 Gd3 2.880(5) 1_456 ? 
Si2 Zr3 2.880(5) 1_456 ? 
Si2 Gd1 2.945(4) 4_455 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Si1 Zr1 Si2 93.46(8) 7_556 3_554 ? 
Si1 Zr1 Si2 135.01(13) 7_556 1_554 ? 
Si2 Zr1 Si2 85.47(4) 3_554 1_554 ? 
Si1 Zr1 Si1 134.41(10) 7_556 6_455 ? 
Si2 Zr1 Si1 85.78(10) 3_554 6_455 ? 
Si2 Zr1 Si1 90.45(9) 1_554 6_455 ? 
Si1 Zr1 Si1 85.33(6) 7_556 3_554 ? 
Si2 Zr1 Si1 84.59(11) 3_554 3_554 ? 
Si2 Zr1 Si1 49.74(11) 1_554 3_554 ? 
Si1 Zr1 Si1 139.61(8) 6_455 3_554 ? 
Si1 Zr1 Si2 85.57(12) 7_556 7_456 ? 
Si2 Zr1 Si2 84.50(5) 3_554 7_456 ? 
Si2 Zr1 Si2 138.70(6) 1_554 7_456 ? 
Si1 Zr1 Si2 48.92(10) 6_455 7_456 ? 
Si1 Zr1 Si2 165.33(8) 3_554 7_456 ? 
Si1 Zr1 Gd3 55.48(10) 7_556 3_545 ? 
Si2 Zr1 Gd3 53.38(9) 3_554 3_545 ? 
Si2 Zr1 Gd3 138.68(10) 1_554 3_545 ? 
Si1 Zr1 Gd3 89.96(7) 6_455 3_545 ? 
Si1 Zr1 Gd3 114.55(7) 3_554 3_545 ? 
Si2 Zr1 Gd3 50.81(6) 7_456 3_545 ? 
Si1 Zr1 Zr3 55.48(10) 7_556 3_545 ? 
Si2 Zr1 Zr3 53.38(9) 3_554 3_545 ? 
Si2 Zr1 Zr3 138.68(10) 1_554 3_545 ? 
Si1 Zr1 Zr3 89.96(7) 6_455 3_545 ? 
Si1 Zr1 Zr3 114.55(7) 3_554 3_545 ? 
Si2 Zr1 Zr3 50.81(6) 7_456 3_545 ? 
Gd3 Zr1 Zr3 0.000(1) 3_545 3_545 ? 
Si1 Zr1 Gd3 144.91(8) 7_556 1_455 ? 
Si2 Zr1 Gd3 51.45(7) 3_554 1_455 ? 
Si2 Zr1 Gd3 52.86(10) 1_554 1_455 ? 
Si1 Zr1 Gd3 54.10(11) 6_455 1_455 ? 
Si1 Zr1 Gd3 90.20(13) 3_554 1_455 ? 
Si2 Zr1 Gd3 90.64(12) 7_456 1_455 ? 
Gd3 Zr1 Gd3 95.94(3) 3_545 1_455 ? 
Zr3 Zr1 Gd3 95.94(3) 3_545 1_455 ? 
Si1 Zr1 Zr3 144.91(8) 7_556 1_455 ? 
Si2 Zr1 Zr3 51.45(7) 3_554 1_455 ? 
Si2 Zr1 Zr3 52.86(10) 1_554 1_455 ? 
Si1 Zr1 Zr3 54.10(11) 6_455 1_455 ? 
Si1 Zr1 Zr3 90.20(13) 3_554 1_455 ? 
Si2 Zr1 Zr3 90.64(12) 7_456 1_455 ? 
Gd3 Zr1 Zr3 95.94(3) 3_545 1_455 ? 
Zr3 Zr1 Zr3 95.94(3) 3_545 1_455 ? 
Gd3 Zr1 Zr3 0.00(4) 1_455 1_455 ? 
Si1 Zr1 Zr2 102.02(12) 7_556 7_455 ? 
Si2 Zr1 Zr2 128.63(11) 3_554 7_455 ? 
Si2 Zr1 Zr2 113.53(8) 1_554 7_455 ? 
Si1 Zr1 Zr2 49.10(11) 6_455 7_455 ? 
Si1 Zr1 Zr2 144.63(9) 3_554 7_455 ? 
Si2 Zr1 Zr2 49.09(8) 7_456 7_455 ? 
Gd3 Zr1 Zr2 97.43(4) 3_545 7_455 ? 
Zr3 Zr1 Zr2 97.43(4) 3_545 7_455 ? 
Gd3 Zr1 Zr2 101.58(5) 1_455 7_455 ? 
Zr3 Zr1 Zr2 101.58(5) 1_455 7_455 ? 
Si1 Zr1 Gd2 102.02(12) 7_556 7_455 ? 
Si2 Zr1 Gd2 128.63(11) 3_554 7_455 ? 
Si2 Zr1 Gd2 113.53(8) 1_554 7_455 ? 
Si1 Zr1 Gd2 49.10(11) 6_455 7_455 ? 
Si1 Zr1 Gd2 144.63(9) 3_554 7_455 ? 
Si2 Zr1 Gd2 49.09(8) 7_456 7_455 ? 
Gd3 Zr1 Gd2 97.43(4) 3_545 7_455 ? 
Zr3 Zr1 Gd2 97.43(4) 3_545 7_455 ? 
Gd3 Zr1 Gd2 101.58(5) 1_455 7_455 ? 
Zr3 Zr1 Gd2 101.58(5) 1_455 7_455 ? 
Zr2 Zr1 Gd2 0.00(7) 7_455 7_455 ? 
Si1 Zr2 Si2 96.47(14) 7_566 7_466 ? 
Si1 Zr2 Si1 94.60(7) 7_566 3_554 ? 
Si2 Zr2 Si1 145.88(12) 7_466 3_554 ? 
Si1 Zr2 Si2 119.29(11) 7_566 1_554 ? 
Si2 Zr2 Si2 92.14(16) 7_466 1_554 ? 
Si1 Zr2 Si2 54.55(12) 3_554 1_554 ? 
Si1 Zr2 Si2 146.49(12) 7_566 3_554 ? 
Si2 Zr2 Si2 94.85(8) 7_466 3_554 ? 
Si1 Zr2 Si2 93.45(15) 3_554 3_554 ? 
Si2 Zr2 Si2 91.61(11) 1_554 3_554 ? 
Si1 Zr2 Si1 94.30(16) 7_566 2_564 ? 
Si2 Zr2 Si1 93.65(12) 7_466 2_564 ? 
Si1 Zr2 Si1 117.59(16) 3_554 2_564 ? 
Si2 Zr2 Si1 144.98(14) 1_554 2_564 ? 
Si2 Zr2 Si1 53.50(13) 3_554 2_564 ? 
Si1 Zr2 Gd3 59.66(9) 7_566 3 ? 
Si2 Zr2 Gd3 56.27(9) 7_466 3 ? 
Si1 Zr2 Gd3 151.84(11) 3_554 3 ? 
Si2 Zr2 Gd3 145.96(12) 1_554 3 ? 
Si2 Zr2 Gd3 102.49(9) 3_554 3 ? 
Si1 Zr2 Gd3 58.77(10) 2_564 3 ? 
Si1 Zr2 Zr3 59.66(9) 7_566 3 ? 
Si2 Zr2 Zr3 56.27(9) 7_466 3 ? 
Si1 Zr2 Zr3 151.84(11) 3_554 3 ? 
Si2 Zr2 Zr3 145.96(12) 1_554 3 ? 
Si2 Zr2 Zr3 102.49(9) 3_554 3 ? 
Si1 Zr2 Zr3 58.77(10) 2_564 3 ? 
Gd3 Zr2 Zr3 0.000(15) 3 3 ? 
Si1 Zr2 Gd3 151.94(10) 7_566 1_455 ? 
Si2 Zr2 Gd3 57.70(8) 7_466 1_455 ? 
Si1 Zr2 Gd3 101.88(9) 3_554 1_455 ? 
Si2 Zr2 Gd3 57.27(9) 1_554 1_455 ? 
Si2 Zr2 Gd3 55.46(8) 3_554 1_455 ? 
Si1 Zr2 Gd3 97.89(14) 2_564 1_455 ? 
Gd3 Zr2 Gd3 106.28(5) 3 1_455 ? 
Zr3 Zr2 Gd3 106.28(5) 3 1_455 ? 
Si1 Zr2 Zr3 151.94(10) 7_566 1_455 ? 
Si2 Zr2 Zr3 57.70(8) 7_466 1_455 ? 
Si1 Zr2 Zr3 101.88(9) 3_554 1_455 ? 
Si2 Zr2 Zr3 57.27(9) 1_554 1_455 ? 
Si2 Zr2 Zr3 55.46(8) 3_554 1_455 ? 
Si1 Zr2 Zr3 97.89(14) 2_564 1_455 ? 
Gd3 Zr2 Zr3 106.28(5) 3 1_455 ? 
Zr3 Zr2 Zr3 106.28(5) 3 1_455 ? 
Gd3 Zr2 Zr3 0.00(4) 1_455 1_455 ? 
Si1 Zr2 Zr1 61.71(9) 7_566 7_565 ? 
Si2 Zr2 Zr1 102.72(8) 7_466 7_565 ? 
Si1 Zr2 Zr1 55.66(10) 3_554 7_565 ? 
Si2 Zr2 Zr1 57.78(8) 1_554 7_565 ? 
Si2 Zr2 Zr1 144.72(9) 3_554 7_565 ? 
Si1 Zr2 Zr1 152.02(14) 2_564 7_565 ? 
Gd3 Zr2 Zr1 112.73(4) 3 7_565 ? 
Zr3 Zr2 Zr1 112.73(4) 3 7_565 ? 
Gd3 Zr2 Zr1 110.03(5) 1_455 7_565 ? 
Zr3 Zr2 Zr1 110.03(5) 1_455 7_565 ? 
Si1 Zr2 Gd1 61.71(9) 7_566 7_565 ? 
Si2 Zr2 Gd1 102.72(8) 7_466 7_565 ? 
Si1 Zr2 Gd1 55.66(10) 3_554 7_565 ? 
Si2 Zr2 Gd1 57.78(8) 1_554 7_565 ? 
Si2 Zr2 Gd1 144.72(9) 3_554 7_565 ? 
Si1 Zr2 Gd1 152.02(14) 2_564 7_565 ? 
Gd3 Zr2 Gd1 112.73(4) 3 7_565 ? 
Zr3 Zr2 Gd1 112.73(4) 3 7_565 ? 
Gd3 Zr2 Gd1 110.03(5) 1_455 7_565 ? 
Zr3 Zr2 Gd1 110.03(5) 1_455 7_565 ? 
Zr1 Zr2 Gd1 0.00(3) 7_565 7_565 ? 
Si2 Zr3 Si2 178.6(3) 3_654 6_565 ? 
Si2 Zr3 Si2 91.52(8) 3_654 7_566 ? 
Si2 Zr3 Si2 89.53(15) 6_565 7_566 ? 
Si2 Zr3 Si2 89.53(15) 3_654 1_654 ? 
Si2 Zr3 Si2 91.52(8) 6_565 1_654 ? 
Si2 Zr3 Si2 87.04(19) 7_566 1_654 ? 
Si2 Zr3 Si1 89.25(15) 3_654 6 ? 
Si2 Zr3 Si1 89.70(12) 6_565 6 ? 
Si2 Zr3 Si1 179.23(14) 7_566 6 ? 
Si2 Zr3 Si1 92.98(10) 1_654 6 ? 
Si2 Zr3 Si1 89.70(12) 3_654 3_554 ? 
Si2 Zr3 Si1 89.26(15) 6_565 3_554 ? 
Si2 Zr3 Si1 92.98(10) 7_566 3_554 ? 
Si2 Zr3 Si1 179.23(14) 1_654 3_554 ? 
Si1 Zr3 Si1 87.0(2) 6 3_554 ? 
Si2 Zr3 Gd2 124.67(14) 3_654 4_454 ? 
Si2 Zr3 Gd2 53.88(12) 6_565 4_454 ? 
Si2 Zr3 Gd2 126.74(10) 7_566 4_454 ? 
Si2 Zr3 Gd2 125.70(8) 1_654 4_454 ? 
Si1 Zr3 Gd2 52.69(13) 6 4_454 ? 
Si1 Zr3 Gd2 54.84(8) 3_554 4_454 ? 
Si2 Zr3 Zr2 124.67(14) 3_654 4_454 ? 
Si2 Zr3 Zr2 53.88(12) 6_565 4_454 ? 
Si2 Zr3 Zr2 126.74(10) 7_566 4_454 ? 
Si2 Zr3 Zr2 125.70(8) 1_654 4_454 ? 
Si1 Zr3 Zr2 52.69(13) 6 4_454 ? 
Si1 Zr3 Zr2 54.84(8) 3_554 4_454 ? 
Gd2 Zr3 Zr2 0.00(6) 4_454 4_454 ? 
Si2 Zr3 Gd2 53.88(12) 3_654 5_545 ? 
Si2 Zr3 Gd2 124.67(14) 6_565 5_545 ? 
Si2 Zr3 Gd2 125.70(8) 7_566 5_545 ? 
Si2 Zr3 Gd2 126.74(10) 1_654 5_545 ? 
Si1 Zr3 Gd2 54.84(8) 6 5_545 ? 
Si1 Zr3 Gd2 52.69(12) 3_554 5_545 ? 
Gd2 Zr3 Gd2 70.86(8) 4_454 5_545 ? 
Zr2 Zr3 Gd2 70.86(8) 4_454 5_545 ? 
Si2 Zr3 Zr2 53.88(12) 3_654 5_545 ? 
Si2 Zr3 Zr2 124.67(14) 6_565 5_545 ? 
Si2 Zr3 Zr2 125.70(8) 7_566 5_545 ? 
Si2 Zr3 Zr2 126.74(10) 1_654 5_545 ? 
Si1 Zr3 Zr2 54.84(8) 6 5_545 ? 
Si1 Zr3 Zr2 52.69(12) 3_554 5_545 ? 
Gd2 Zr3 Zr2 70.86(8) 4_454 5_545 ? 
Zr2 Zr3 Zr2 70.86(8) 4_454 5_545 ? 
Gd2 Zr3 Zr2 0.00(6) 5_545 5_545 ? 
Si2 Zr3 Gd2 126.02(14) 3_654 7_565 ? 
Si2 Zr3 Gd2 55.43(12) 6_565 7_565 ? 
Si2 Zr3 Gd2 54.31(8) 7_566 7_565 ? 
Si2 Zr3 Gd2 53.16(10) 1_654 7_565 ? 
Si1 Zr3 Gd2 125.16(8) 6 7_565 ? 
Si1 Zr3 Gd2 127.41(12) 3_554 7_565 ? 
Gd2 Zr3 Gd2 109.23(3) 4_454 7_565 ? 
Zr2 Zr3 Gd2 109.23(3) 4_454 7_565 ? 
Gd2 Zr3 Gd2 179.88(6) 5_545 7_565 ? 
Zr2 Zr3 Gd2 179.88(6) 5_545 7_565 ? 
Si2 Zr3 Zr2 126.02(14) 3_654 7_565 ? 
Si2 Zr3 Zr2 55.43(12) 6_565 7_565 ? 
Si2 Zr3 Zr2 54.31(8) 7_566 7_565 ? 
Si2 Zr3 Zr2 53.16(10) 1_654 7_565 ? 
Si1 Zr3 Zr2 125.16(8) 6 7_565 ? 
Si1 Zr3 Zr2 127.41(12) 3_554 7_565 ? 
Gd2 Zr3 Zr2 109.23(3) 4_454 7_565 ? 
Zr2 Zr3 Zr2 109.23(3) 4_454 7_565 ? 
Gd2 Zr3 Zr2 179.88(6) 5_545 7_565 ? 
Zr2 Zr3 Zr2 179.88(6) 5_545 7_565 ? 
Gd2 Zr3 Zr2 0.00(6) 7_565 7_565 ? 
Si2 Si1 Gd2 135.98(17) 4_454 7_456 ? 
Si2 Si1 Zr2 135.98(17) 4_454 7_456 ? 
Gd2 Si1 Zr2 0.00(9) 7_456 7_456 ? 
Si2 Si1 Gd2 63.30(14) 4_454 4_455 ? 
Gd2 Si1 Gd2 142.23(15) 7_456 4_455 ? 
Zr2 Si1 Gd2 142.23(15) 7_456 4_455 ? 
Si2 Si1 Zr2 63.30(14) 4_454 4_455 ? 
Gd2 Si1 Zr2 142.23(15) 7_456 4_455 ? 
Zr2 Si1 Zr2 142.23(15) 7_456 4_455 ? 
Gd2 Si1 Zr2 0.00(9) 4_455 4_455 ? 
Si2 Si1 Gd2 62.83(13) 4_454 2_565 ? 
Gd2 Si1 Gd2 82.84(16) 7_456 2_565 ? 
Zr2 Si1 Gd2 82.84(16) 7_456 2_565 ? 
Gd2 Si1 Gd2 126.10(19) 4_455 2_565 ? 
Zr2 Si1 Gd2 126.10(19) 4_455 2_565 ? 
Si2 Si1 Zr2 62.83(13) 4_454 2_565 ? 
Gd2 Si1 Zr2 82.84(16) 7_456 2_565 ? 
Zr2 Si1 Zr2 82.84(16) 7_456 2_565 ? 
Gd2 Si1 Zr2 126.10(19) 4_455 2_565 ? 
Zr2 Si1 Zr2 126.10(19) 4_455 2_565 ? 
Gd2 Si1 Zr2 0.00(8) 2_565 2_565 ? 
Si2 Si1 Zr1 138.2(2) 4_454 7_556 ? 
Gd2 Si1 Zr1 85.73(15) 7_456 7_556 ? 
Zr2 Si1 Zr1 85.73(15) 7_456 7_556 ? 
Gd2 Si1 Zr1 85.55(14) 4_455 7_556 ? 
Zr2 Si1 Zr1 85.55(14) 4_455 7_556 ? 
Gd2 Si1 Zr1 137.57(18) 2_565 7_556 ? 
Zr2 Si1 Zr1 137.57(18) 2_565 7_556 ? 
Si2 Si1 Gd1 138.2(2) 4_454 7_556 ? 
Gd2 Si1 Gd1 85.73(15) 7_456 7_556 ? 
Zr2 Si1 Gd1 85.73(15) 7_456 7_556 ? 
Gd2 Si1 Gd1 85.55(14) 4_455 7_556 ? 
Zr2 Si1 Gd1 85.55(14) 4_455 7_556 ? 
Gd2 Si1 Gd1 137.57(18) 2_565 7_556 ? 
Zr2 Si1 Gd1 137.57(18) 2_565 7_556 ? 
Zr1 Si1 Gd1 0.00(5) 7_556 7_556 ? 
Si2 Si1 Gd3 116.06(14) 4_454 4_455 ? 
Gd2 Si1 Gd3 67.64(14) 7_456 4_455 ? 
Zr2 Si1 Gd3 67.64(14) 7_456 4_455 ? 
Gd2 Si1 Gd3 141.7(2) 4_455 4_455 ? 
Zr2 Si1 Gd3 141.7(2) 4_455 4_455 ? 
Gd2 Si1 Gd3 66.39(10) 2_565 4_455 ? 
Zr2 Si1 Gd3 66.39(10) 2_565 4_455 ? 
Zr1 Si1 Gd3 71.45(11) 7_556 4_455 ? 
Gd1 Si1 Gd3 71.45(11) 7_556 4_455 ? 
Si2 Si1 Zr3 116.06(14) 4_454 4_455 ? 
Gd2 Si1 Zr3 67.64(14) 7_456 4_455 ? 
Zr2 Si1 Zr3 67.64(14) 7_456 4_455 ? 
Gd2 Si1 Zr3 141.7(2) 4_455 4_455 ? 
Zr2 Si1 Zr3 141.7(2) 4_455 4_455 ? 
Gd2 Si1 Zr3 66.39(10) 2_565 4_455 ? 
Zr2 Si1 Zr3 66.39(10) 2_565 4_455 ? 
Zr1 Si1 Zr3 71.45(11) 7_556 4_455 ? 
Gd1 Si1 Zr3 71.45(11) 7_556 4_455 ? 
Gd3 Si1 Zr3 0.00(4) 4_455 4_455 ? 
Si2 Si1 Gd1 67.72(12) 4_454 6 ? 
Gd2 Si1 Gd1 137.99(18) 7_456 6 ? 
Zr2 Si1 Gd1 137.99(18) 7_456 6 ? 
Gd2 Si1 Gd1 75.25(15) 4_455 6 ? 
Zr2 Si1 Gd1 75.25(15) 4_455 6 ? 
Gd2 Si1 Gd1 83.48(11) 2_565 6 ? 
Zr2 Si1 Gd1 83.48(11) 2_565 6 ? 
Zr1 Si1 Gd1 78.24(12) 7_556 6 ? 
Gd1 Si1 Gd1 78.24(12) 7_556 6 ? 
Gd3 Si1 Gd1 70.46(10) 4_455 6 ? 
Zr3 Si1 Gd1 70.46(10) 4_455 6 ? 
Si1 Si2 Gd2 135.89(16) 3 7_466 ? 
Si1 Si2 Zr2 135.89(16) 3 7_466 ? 
Gd2 Si2 Zr2 0.00(8) 7_466 7_466 ? 
Si1 Si2 Gd2 62.15(14) 3 1_556 ? 
Gd2 Si2 Gd2 83.93(15) 7_466 1_556 ? 
Zr2 Si2 Gd2 83.93(15) 7_466 1_556 ? 
Si1 Si2 Zr2 62.15(14) 3 1_556 ? 
Gd2 Si2 Zr2 83.93(15) 7_466 1_556 ? 
Zr2 Si2 Zr2 83.93(15) 7_466 1_556 ? 
Gd2 Si2 Zr2 0.00(9) 1_556 1_556 ? 
Si1 Si2 Gd2 63.68(13) 3 4_455 ? 
Gd2 Si2 Gd2 138.80(13) 7_466 4_455 ? 
Zr2 Si2 Gd2 138.80(13) 7_466 4_455 ? 
Gd2 Si2 Gd2 125.80(16) 1_556 4_455 ? 
Zr2 Si2 Gd2 125.80(16) 1_556 4_455 ? 
Si1 Si2 Zr2 63.68(13) 3 4_455 ? 
Gd2 Si2 Zr2 138.80(13) 7_466 4_455 ? 
Zr2 Si2 Zr2 138.80(13) 7_466 4_455 ? 
Gd2 Si2 Zr2 125.80(16) 1_556 4_455 ? 
Zr2 Si2 Zr2 125.80(16) 1_556 4_455 ? 
Gd2 Si2 Zr2 0.00(9) 4_455 4_455 ? 
Si1 Si2 Gd3 116.22(15) 3 4_465 ? 
Gd2 Si2 Gd3 69.85(12) 7_466 4_465 ? 
Zr2 Si2 Gd3 69.85(12) 7_466 4_465 ? 
Gd2 Si2 Gd3 137.23(16) 1_556 4_465 ? 
Zr2 Si2 Gd3 137.23(16) 1_556 4_465 ? 
Gd2 Si2 Gd3 69.11(12) 4_455 4_465 ? 
Zr2 Si2 Gd3 69.11(12) 4_455 4_465 ? 
Si1 Si2 Zr3 116.22(15) 3 4_465 ? 
Gd2 Si2 Zr3 69.85(12) 7_466 4_465 ? 
Zr2 Si2 Zr3 69.85(12) 7_466 4_465 ? 
Gd2 Si2 Zr3 137.23(16) 1_556 4_465 ? 
Zr2 Si2 Zr3 137.23(16) 1_556 4_465 ? 
Gd2 Si2 Zr3 69.11(12) 4_455 4_465 ? 
Zr2 Si2 Zr3 69.11(12) 4_455 4_465 ? 
Gd3 Si2 Zr3 0.0 4_465 4_465 ? 
Si1 Si2 Gd3 116.83(13) 3 1_456 ? 
Gd2 Si2 Gd3 69.14(12) 7_466 1_456 ? 
Zr2 Si2 Gd3 69.14(12) 7_466 1_456 ? 
Gd2 Si2 Gd3 68.43(11) 1_556 1_456 ? 
Zr2 Si2 Gd3 68.43(11) 1_556 1_456 ? 
Gd2 Si2 Gd3 143.38(16) 4_455 1_456 ? 
Zr2 Si2 Gd3 143.38(16) 4_455 1_456 ? 
Gd3 Si2 Gd3 126.69(16) 4_465 1_456 ? 
Zr3 Si2 Gd3 126.69(16) 4_465 1_456 ? 
Si1 Si2 Zr3 116.83(13) 3 1_456 ? 
Gd2 Si2 Zr3 69.14(12) 7_466 1_456 ? 
Zr2 Si2 Zr3 69.14(12) 7_466 1_456 ? 
Gd2 Si2 Zr3 68.43(11) 1_556 1_456 ? 
Zr2 Si2 Zr3 68.43(11) 1_556 1_456 ? 
Gd2 Si2 Zr3 143.38(16) 4_455 1_456 ? 
Zr2 Si2 Zr3 143.38(16) 4_455 1_456 ? 
Gd3 Si2 Zr3 126.69(16) 4_465 1_456 ? 
Zr3 Si2 Zr3 126.69(16) 4_465 1_456 ? 
Gd3 Si2 Zr3 0.00(2) 1_456 1_456 ? 
Si1 Si2 Gd1 137.70(17) 3 4_455 ? 
Gd2 Si2 Gd1 86.40(12) 7_466 4_455 ? 
Zr2 Si2 Gd1 86.40(12) 7_466 4_455 ? 
Gd2 Si2 Gd1 139.60(15) 1_556 4_455 ? 
Zr2 Si2 Gd1 139.60(15) 1_556 4_455 ? 
Gd2 Si2 Gd1 85.37(13) 4_455 4_455 ? 
Zr2 Si2 Gd1 85.37(13) 4_455 4_455 ? 
Gd3 Si2 Gd1 73.42(8) 4_465 4_455 ? 
Zr3 Si2 Gd1 73.42(8) 4_465 4_455 ? 
Gd3 Si2 Gd1 71.47(9) 1_456 4_455 ? 
Zr3 Si2 Gd1 71.47(9) 1_456 4_455 ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              29.18 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    1.861 
_refine_diff_density_min   -1.731 
_refine_diff_density_rms    0.373 

 
data_p41212_Gd2.82Zr2.18Si4 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Gd2.82 Si4 Zr2.18' 
_chemical_formula_weight          754.50 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Tetragonal 
_symmetry_space_group_name_H-M    P4(1)2(1)2 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-y+1/2, x+1/2, z+1/4' 
 'y+1/2, -x+1/2, z+3/4' 
 '-x+1/2, y+1/2, -z+1/4' 
 'x+1/2, -y+1/2, -z+3/4' 
 'y, x, -z' 
 '-y, -x, -z+1/2' 
 
_cell_length_a                    7.4607(6) 
_cell_length_b                    7.4607(6) 
_cell_length_c                    13.7196(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      763.66(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1028 
_cell_measurement_theta_min       3.11 
_cell_measurement_theta_max       29.11 
 
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Black 
_exptl_crystal_size_max           0.149 
_exptl_crystal_size_mid           0.036 
_exptl_crystal_size_min           0.027 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.562 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1294 
_exptl_absorpt_coefficient_mu     27.528 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.1875 
_exptl_absorpt_correction_T_max   0.5085 
_exptl_absorpt_process_details    X-Red 
 
_exptl_special_details 
; 
A numerical absorption correction was based on 
the crystal shape that was originally derived from 
the optical face indexing but later optimized 
against equivalent reflections using STOE X-Shape 
software  (STOE & Cie GmbH, 2004) 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'STOE IPDSII' 
_diffrn_measurement_method        'omega scan' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6806 
_diffrn_reflns_av_R_equivalents   0.0724 
_diffrn_reflns_av_sigmaI/netI     0.0524 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          3.11 
_diffrn_reflns_theta_max          29.11 
_reflns_number_total              1028 
_reflns_number_gt                 840 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        X-Area 
_computing_cell_refinement        X-Area 
_computing_data_reduction         X-Red32 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0343P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ?
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00095(14) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.49(7) 
_refine_ls_number_reflns          1028 
_refine_ls_number_parameters      47 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0558 
_refine_ls_R_factor_gt            0.0386 
_refine_ls_wR_factor_ref          0.0714 
_refine_ls_wR_factor_gt           0.0673 
_refine_ls_goodness_of_fit_ref    0.968 
_refine_ls_restrained_S_all       0.968 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Gd1 Gd 0.00542(11) 0.35056(10) 0.03733(4) 0.0134(2) Uani 0.96(2) 1 d P . . 
Gd2 Gd 0.00311(16) 0.85574(13) 0.12541(8) 0.0136(3) Uani 0.307(17) 1 d P . . 
Gd3 Gd 0.67780(16) 0.67780(16) 0.0000 0.0112(4) Uani 0.274(17) 2 d SP . . 
Zr1 Zr 0.00542(11) 0.35056(10) 0.03733(4) 0.0134(2) Uani 0.04(2) 1 d P . . 
Zr2 Zr 0.00311(16) 0.85574(13) 0.12541(8) 0.0136(3) Uani 0.693(17) 1 d P . . 
Zr3 Zr 0.67780(16) 0.67780(16) 0.0000 0.0112(4) Uani 0.726(17) 2 d SP . . 
Si1 Si 0.1444(7) 0.2056(7) 0.8162(3) 0.0192(10) Uani 1 1 d . . . 
Si2 Si 0.0538(6) 0.7063(6) 0.9370(3) 0.0145(9) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Gd1 Si1 2.939(4) 7_556 ? 
Gd1 Si2 3.002(4) 3_554 ? 
Gd1 Si2 3.012(4) 1_554 ? 
Gd1 Si1 3.074(5) 6_455 ? 
Gd1 Si1 3.100(4) 3_554 ? 
Gd1 Si2 3.163(4) 7_456 ? 
Gd1 Si1 3.384(4) 1_554 ? 
Gd1 Zr3 3.4703(6) 3_545 ? 
Gd1 Gd3 3.4703(6) 3_545 ? 
Gd1 Zr3 3.4925(8) 1_455 ? 
Gd1 Gd3 3.4925(8) 1_455 ? 
Gd1 Gd2 3.5989(13) 7_455 ? 
Gd2 Si1 2.750(6) 7_566 ? 
Gd2 Si2 2.796(5) 7_466 ? 
Gd2 Si1 2.805(6) 3_554 ? 
Gd2 Si2 2.840(4) 1_554 ? 
Gd2 Si2 2.869(5) 3_554 ? 
Gd2 Si1 2.876(4) 2_564 ? 
Gd2 Zr3 3.2430(18) 3 ? 
Gd2 Gd3 3.2430(18) 3 ? 
Gd2 Zr3 3.2578(18) 1_455 ? 
Gd2 Gd3 3.2578(18) 1_455 ? 
Gd2 Gd1 3.5989(13) 7_565 ? 
Gd2 Zr1 3.5989(13) 7_565 ? 
Gd3 Si2 2.861(4) 3_654 ? 
Gd3 Si2 2.861(4) 6_565 ? 
Gd3 Si2 2.943(4) 1_654 ? 
Gd3 Si2 2.943(4) 7_566 ? 
Gd3 Si1 3.011(5) 6 ? 
Gd3 Si1 3.011(5) 3_554 ? 
Gd3 Gd2 3.2430(18) 4_454 ? 
Gd3 Zr2 3.2430(18) 4_454 ? 
Gd3 Gd2 3.2430(18) 5_545 ? 
Gd3 Zr2 3.2430(18) 5_545 ? 
Gd3 Gd2 3.2578(18) 1_655 ? 
Gd3 Zr2 3.2578(18) 1_655 ? 
Si1 Si2 2.564(5) 4_454 ? 
Si1 Zr2 2.750(6) 7_456 ? 
Si1 Gd2 2.750(6) 7_456 ? 
Si1 Zr2 2.805(6) 4_455 ? 
Si1 Gd2 2.805(6) 4_455 ? 
Si1 Zr2 2.876(4) 2_565 ? 
Si1 Gd2 2.876(4) 2_565 ? 
Si1 Gd1 2.939(4) 7_556 ? 
Si1 Zr1 2.939(4) 7_556 ? 
Si1 Zr3 3.011(5) 4_455 ? 
Si1 Gd3 3.011(5) 4_455 ? 
Si1 Zr1 3.074(5) 6 ? 
Si2 Si1 2.564(5) 3 ? 
Si2 Zr2 2.796(5) 7_466 ? 
Si2 Gd2 2.796(5) 7_466 ? 
Si2 Zr2 2.841(4) 1_556 ? 
Si2 Gd2 2.841(4) 1_556 ? 
Si2 Zr3 2.861(4) 4_465 ? 
Si2 Gd3 2.861(4) 4_465 ? 
Si2 Zr2 2.869(5) 4_455 ? 
Si2 Gd2 2.869(5) 4_455 ? 
Si2 Zr3 2.943(4) 1_456 ? 
Si2 Gd3 2.943(4) 1_456 ? 
Si2 Zr1 3.002(4) 4_455 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Si1 Gd1 Si2 93.67(9) 7_556 3_554 ? 
Si1 Gd1 Si2 135.48(12) 7_556 1_554 ? 
Si2 Gd1 Si2 86.02(4) 3_554 1_554 ? 
Si1 Gd1 Si1 133.63(9) 7_556 6_455 ? 
Si2 Gd1 Si1 85.62(10) 3_554 6_455 ? 
Si2 Gd1 Si1 90.80(9) 1_554 6_455 ? 
Si1 Gd1 Si1 85.95(5) 7_556 3_554 ? 
Si2 Gd1 Si1 85.50(11) 3_554 3_554 ? 
Si2 Gd1 Si1 49.59(10) 1_554 3_554 ? 
Si1 Gd1 Si1 139.89(7) 6_455 3_554 ? 
Si1 Gd1 Si2 85.18(12) 7_556 7_456 ? 
Si2 Gd1 Si2 84.61(5) 3_554 7_456 ? 
Si2 Gd1 Si2 138.79(6) 1_554 7_456 ? 
Si1 Gd1 Si2 48.53(9) 6_455 7_456 ? 
Si1 Gd1 Si2 166.26(9) 3_554 7_456 ? 
Si1 Gd1 Si1 106.88(8) 7_556 1_554 ? 
Si2 Gd1 Si1 159.39(9) 3_554 1_554 ? 
Si2 Gd1 Si1 80.51(10) 1_554 1_554 ? 
Si1 Gd1 Si1 79.09(5) 6_455 1_554 ? 
Si1 Gd1 Si1 97.32(8) 3_554 1_554 ? 
Si2 Gd1 Si1 95.30(11) 7_456 1_554 ? 
Si1 Gd1 Zr3 55.30(10) 7_556 3_545 ? 
Si2 Gd1 Zr3 53.50(9) 3_554 3_545 ? 
Si2 Gd1 Zr3 139.36(9) 1_554 3_545 ? 
Si1 Gd1 Zr3 89.57(7) 6_455 3_545 ? 
Si1 Gd1 Zr3 115.42(7) 3_554 3_545 ? 
Si2 Gd1 Zr3 50.84(6) 7_456 3_545 ? 
Si1 Gd1 Zr3 139.10(10) 1_554 3_545 ? 
Si1 Gd1 Gd3 55.30(10) 7_556 3_545 ? 
Si2 Gd1 Gd3 53.50(9) 3_554 3_545 ? 
Si2 Gd1 Gd3 139.36(9) 1_554 3_545 ? 
Si1 Gd1 Gd3 89.57(7) 6_455 3_545 ? 
Si1 Gd1 Gd3 115.42(7) 3_554 3_545 ? 
Si2 Gd1 Gd3 50.84(6) 7_456 3_545 ? 
Si1 Gd1 Gd3 139.10(10) 1_554 3_545 ? 
Zr3 Gd1 Gd3 0.0 3_545 3_545 ? 
Si1 Gd1 Zr3 145.27(8) 7_556 1_455 ? 
Si2 Gd1 Zr3 51.60(7) 3_554 1_455 ? 
Si2 Gd1 Zr3 53.19(10) 1_554 1_455 ? 
Si1 Gd1 Zr3 54.14(10) 6_455 1_455 ? 
Si1 Gd1 Zr3 90.64(12) 3_554 1_455 ? 
Si2 Gd1 Zr3 90.68(10) 7_456 1_455 ? 
Si1 Gd1 Zr3 107.84(6) 1_554 1_455 ? 
Zr3 Gd1 Zr3 96.16(2) 3_545 1_455 ? 
Gd3 Gd1 Zr3 96.16(2) 3_545 1_455 ? 
Si1 Gd1 Gd3 145.27(8) 7_556 1_455 ? 
Si2 Gd1 Gd3 51.60(7) 3_554 1_455 ? 
Si2 Gd1 Gd3 53.19(10) 1_554 1_455 ? 
Si1 Gd1 Gd3 54.14(10) 6_455 1_455 ? 
Si1 Gd1 Gd3 90.64(12) 3_554 1_455 ? 
Si2 Gd1 Gd3 90.68(10) 7_456 1_455 ? 
Si1 Gd1 Gd3 107.84(6) 1_554 1_455 ? 
Zr3 Gd1 Gd3 96.16(2) 3_545 1_455 ? 
Gd3 Gd1 Gd3 96.16(2) 3_545 1_455 ? 
Zr3 Gd1 Gd3 0.00(6) 1_455 1_455 ? 
Si1 Gd1 Gd2 101.83(11) 7_556 7_455 ? 
Si2 Gd1 Gd2 128.68(10) 3_554 7_455 ? 
Si2 Gd1 Gd2 112.86(7) 1_554 7_455 ? 
Si1 Gd1 Gd2 48.95(10) 6_455 7_455 ? 
Si1 Gd1 Gd2 143.54(8) 3_554 7_455 ? 
Si2 Gd1 Gd2 49.16(7) 7_456 7_455 ? 
Si1 Gd1 Gd2 46.26(10) 1_554 7_455 ? 
Zr3 Gd1 Gd2 97.58(3) 3_545 7_455 ? 
Gd3 Gd1 Gd2 97.58(3) 3_545 7_455 ? 
Zr3 Gd1 Gd2 101.27(3) 1_455 7_455 ? 
Gd3 Gd1 Gd2 101.27(3) 1_455 7_455 ? 
Si1 Gd2 Si2 96.34(13) 7_566 7_466 ? 
Si1 Gd2 Si1 95.69(6) 7_566 3_554 ? 
Si2 Gd2 Si1 145.26(11) 7_466 3_554 ? 
Si1 Gd2 Si2 119.96(11) 7_566 1_554 ? 
Si2 Gd2 Si2 91.96(15) 7_466 1_554 ? 
Si1 Gd2 Si2 54.02(11) 3_554 1_554 ? 
Si1 Gd2 Si2 145.92(11) 7_566 3_554 ? 
Si2 Gd2 Si2 94.23(7) 7_466 3_554 ? 
Si1 Gd2 Si2 93.78(13) 3_554 3_554 ? 
Si2 Gd2 Si2 91.86(11) 1_554 3_554 ? 
Si1 Gd2 Si1 93.99(16) 7_566 2_564 ? 
Si2 Gd2 Si1 93.42(11) 7_466 2_564 ? 
Si1 Gd2 Si1 118.08(15) 3_554 2_564 ? 
Si2 Gd2 Si1 144.76(13) 1_554 2_564 ? 
Si2 Gd2 Si1 53.03(12) 3_554 2_564 ? 
Si1 Gd2 Zr3 59.65(9) 7_566 3 ? 
Si2 Gd2 Zr3 55.96(8) 7_466 3 ? 
Si1 Gd2 Zr3 153.07(9) 3_554 3 ? 
Si2 Gd2 Zr3 145.68(11) 1_554 3 ? 
Si2 Gd2 Zr3 101.53(8) 3_554 3 ? 
Si1 Gd2 Zr3 58.60(9) 2_564 3 ? 
Si1 Gd2 Gd3 59.65(9) 7_566 3 ? 
Si2 Gd2 Gd3 55.96(8) 7_466 3 ? 
Si1 Gd2 Gd3 153.07(9) 3_554 3 ? 
Si2 Gd2 Gd3 145.68(11) 1_554 3 ? 
Si2 Gd2 Gd3 101.53(8) 3_554 3 ? 
Si1 Gd2 Gd3 58.60(9) 2_564 3 ? 
Zr3 Gd2 Gd3 0.000(10) 3 3 ? 
Si1 Gd2 Zr3 151.92(9) 7_566 1_455 ? 
Si2 Gd2 Zr3 57.57(8) 7_466 1_455 ? 
Si1 Gd2 Zr3 101.25(8) 3_554 1_455 ? 
Si2 Gd2 Zr3 57.23(8) 1_554 1_455 ? 
Si2 Gd2 Zr3 55.23(8) 3_554 1_455 ? 
Si1 Gd2 Zr3 97.51(12) 2_564 1_455 ? 
Zr3 Gd2 Zr3 105.68(4) 3 1_455 ? 
Gd3 Gd2 Zr3 105.68(4) 3 1_455 ? 
Si1 Gd2 Gd3 151.92(9) 7_566 1_455 ? 
Si2 Gd2 Gd3 57.57(8) 7_466 1_455 ? 
Si1 Gd2 Gd3 101.25(8) 3_554 1_455 ? 
Si2 Gd2 Gd3 57.23(8) 1_554 1_455 ? 
Si2 Gd2 Gd3 55.23(8) 3_554 1_455 ? 
Si1 Gd2 Gd3 97.51(12) 2_564 1_455 ? 
Zr3 Gd2 Gd3 105.68(4) 3 1_455 ? 
Gd3 Gd2 Gd3 105.68(4) 3 1_455 ? 
Zr3 Gd2 Gd3 0.00(3) 1_455 1_455 ? 
Si1 Gd2 Gd1 62.75(8) 7_566 7_565 ? 
Si2 Gd2 Gd1 102.50(8) 7_466 7_565 ? 
Si1 Gd2 Gd1 55.71(9) 3_554 7_565 ? 
Si2 Gd2 Gd1 57.40(8) 1_554 7_565 ? 
Si2 Gd2 Gd1 144.96(8) 3_554 7_565 ? 
Si1 Gd2 Gd1 152.83(12) 2_564 7_565 ? 
Zr3 Gd2 Gd1 113.38(3) 3 7_565 ? 
Gd3 Gd2 Gd1 113.38(3) 3 7_565 ? 
Zr3 Gd2 Gd1 109.60(3) 1_455 7_565 ? 
Gd3 Gd2 Gd1 109.60(3) 1_455 7_565 ? 
Si1 Gd2 Zr1 62.75(8) 7_566 7_565 ? 
Si2 Gd2 Zr1 102.50(8) 7_466 7_565 ? 
Si1 Gd2 Zr1 55.71(9) 3_554 7_565 ? 
Si2 Gd2 Zr1 57.40(8) 1_554 7_565 ? 
Si2 Gd2 Zr1 144.96(8) 3_554 7_565 ? 
Si1 Gd2 Zr1 152.83(12) 2_564 7_565 ? 
Zr3 Gd2 Zr1 113.38(3) 3 7_565 ? 
Gd3 Gd2 Zr1 113.38(3) 3 7_565 ? 
Zr3 Gd2 Zr1 109.60(3) 1_455 7_565 ? 
Gd3 Gd2 Zr1 109.60(3) 1_455 7_565 ? 
Gd1 Gd2 Zr1 0.000(13) 7_565 7_565 ? 
Si2 Gd3 Si2 178.3(2) 3_654 6_565 ? 
Si2 Gd3 Si2 89.93(14) 3_654 1_654 ? 
Si2 Gd3 Si2 91.31(7) 6_565 1_654 ? 
Si2 Gd3 Si2 91.31(7) 3_654 7_566 ? 
Si2 Gd3 Si2 89.93(14) 6_565 7_566 ? 
Si2 Gd3 Si2 87.04(18) 1_654 7_566 ? 
Si2 Gd3 Si1 89.33(13) 3_654 6 ? 
Si2 Gd3 Si1 89.42(11) 6_565 6 ? 
Si2 Gd3 Si1 93.39(10) 1_654 6 ? 
Si2 Gd3 Si1 179.23(16) 7_566 6 ? 
Si2 Gd3 Si1 89.42(11) 3_654 3_554 ? 
Si2 Gd3 Si1 89.33(14) 6_565 3_554 ? 
Si2 Gd3 Si1 179.23(16) 1_654 3_554 ? 
Si2 Gd3 Si1 93.39(10) 7_566 3_554 ? 
Si1 Gd3 Si1 86.19(19) 6 3_554 ? 
Si2 Gd3 Gd2 124.19(12) 3_654 4_454 ? 
Si2 Gd3 Gd2 54.09(11) 6_565 4_454 ? 
Si2 Gd3 Gd2 125.56(7) 1_654 4_454 ? 
Si2 Gd3 Gd2 127.24(9) 7_566 4_454 ? 
Si1 Gd3 Gd2 52.01(11) 6 4_454 ? 
Si1 Gd3 Gd2 54.59(7) 3_554 4_454 ? 
Si2 Gd3 Zr2 124.19(12) 3_654 4_454 ? 
Si2 Gd3 Zr2 54.09(11) 6_565 4_454 ? 
Si2 Gd3 Zr2 125.56(7) 1_654 4_454 ? 
Si2 Gd3 Zr2 127.24(9) 7_566 4_454 ? 
Si1 Gd3 Zr2 52.01(11) 6 4_454 ? 
Si1 Gd3 Zr2 54.59(7) 3_554 4_454 ? 
Gd2 Gd3 Zr2 0.00(4) 4_454 4_454 ? 
Si2 Gd3 Gd2 54.09(11) 3_654 5_545 ? 
Si2 Gd3 Gd2 124.19(12) 6_565 5_545 ? 
Si2 Gd3 Gd2 127.24(9) 1_654 5_545 ? 
Si2 Gd3 Gd2 125.56(7) 7_566 5_545 ? 
Si1 Gd3 Gd2 54.59(7) 6 5_545 ? 
Si1 Gd3 Gd2 52.01(11) 3_554 5_545 ? 
Gd2 Gd3 Gd2 70.19(5) 4_454 5_545 ? 
Zr2 Gd3 Gd2 70.19(5) 4_454 5_545 ? 
Si2 Gd3 Zr2 54.09(11) 3_654 5_545 ? 
Si2 Gd3 Zr2 124.19(12) 6_565 5_545 ? 
Si2 Gd3 Zr2 127.24(9) 1_654 5_545 ? 
Si2 Gd3 Zr2 125.56(7) 7_566 5_545 ? 
Si1 Gd3 Zr2 54.59(7) 6 5_545 ? 
Si1 Gd3 Zr2 52.01(11) 3_554 5_545 ? 
Gd2 Gd3 Zr2 70.19(5) 4_454 5_545 ? 
Zr2 Gd3 Zr2 70.19(5) 4_454 5_545 ? 
Gd2 Gd3 Zr2 0.00(6) 5_545 5_545 ? 
Si2 Gd3 Gd2 55.46(11) 3_654 1_655 ? 
Si2 Gd3 Gd2 126.25(12) 6_565 1_655 ? 
Si2 Gd3 Gd2 54.24(8) 1_654 1_655 ? 
Si2 Gd3 Gd2 53.31(9) 7_566 1_655 ? 
Si1 Gd3 Gd2 127.44(10) 6 1_655 ? 
Si1 Gd3 Gd2 125.60(7) 3_554 1_655 ? 
Gd2 Gd3 Gd2 179.45(4) 4_454 1_655 ? 
Zr2 Gd3 Gd2 179.45(4) 4_454 1_655 ? 
Gd2 Gd3 Gd2 109.49(2) 5_545 1_655 ? 
Zr2 Gd3 Gd2 109.49(2) 5_545 1_655 ? 
Si2 Gd3 Zr2 55.46(11) 3_654 1_655 ? 
Si2 Gd3 Zr2 126.25(12) 6_565 1_655 ? 
Si2 Gd3 Zr2 54.24(8) 1_654 1_655 ? 
Si2 Gd3 Zr2 53.31(9) 7_566 1_655 ? 
Si1 Gd3 Zr2 127.44(10) 6 1_655 ? 
Si1 Gd3 Zr2 125.60(7) 3_554 1_655 ? 
Gd2 Gd3 Zr2 179.45(4) 4_454 1_655 ? 
Zr2 Gd3 Zr2 179.45(4) 4_454 1_655 ? 
Gd2 Gd3 Zr2 109.49(2) 5_545 1_655 ? 
Zr2 Gd3 Zr2 109.49(2) 5_545 1_655 ? 
Gd2 Gd3 Zr2 0.00(4) 1_655 1_655 ? 
Si2 Si1 Zr2 136.64(17) 4_454 7_456 ? 
Si2 Si1 Gd2 136.64(17) 4_454 7_456 ? 
Zr2 Si1 Gd2 0.00(5) 7_456 7_456 ? 
Si2 Si1 Zr2 63.69(13) 4_454 4_455 ? 
Zr2 Si1 Zr2 141.38(15) 7_456 4_455 ? 
Gd2 Si1 Zr2 141.38(15) 7_456 4_455 ? 
Si2 Si1 Gd2 63.69(13) 4_454 4_455 ? 
Zr2 Si1 Gd2 141.38(15) 7_456 4_455 ? 
Gd2 Si1 Gd2 141.38(15) 7_456 4_455 ? 
Zr2 Si1 Gd2 0.00(6) 4_455 4_455 ? 
Si2 Si1 Zr2 63.35(13) 4_454 2_565 ? 
Zr2 Si1 Zr2 83.00(15) 7_456 2_565 ? 
Gd2 Si1 Zr2 83.00(15) 7_456 2_565 ? 
Zr2 Si1 Zr2 127.02(17) 4_455 2_565 ? 
Gd2 Si1 Zr2 127.02(17) 4_455 2_565 ? 
Si2 Si1 Gd2 63.35(13) 4_454 2_565 ? 
Zr2 Si1 Gd2 83.00(15) 7_456 2_565 ? 
Gd2 Si1 Gd2 83.00(15) 7_456 2_565 ? 
Zr2 Si1 Gd2 127.02(17) 4_455 2_565 ? 
Gd2 Si1 Gd2 127.02(17) 4_455 2_565 ? 
Zr2 Si1 Gd2 0.00(6) 2_565 2_565 ? 
Si2 Si1 Gd1 137.2(2) 4_454 7_556 ? 
Zr2 Si1 Gd1 86.06(13) 7_456 7_556 ? 
Gd2 Si1 Gd1 86.06(13) 7_456 7_556 ? 
Zr2 Si1 Gd1 84.33(13) 4_455 7_556 ? 
Gd2 Si1 Gd1 84.33(13) 4_455 7_556 ? 
Zr2 Si1 Gd1 137.89(17) 2_565 7_556 ? 
Gd2 Si1 Gd1 137.89(17) 2_565 7_556 ? 
Si2 Si1 Zr1 137.2(2) 4_454 7_556 ? 
Zr2 Si1 Zr1 86.06(13) 7_456 7_556 ? 
Gd2 Si1 Zr1 86.06(13) 7_456 7_556 ? 
Zr2 Si1 Zr1 84.33(13) 4_455 7_556 ? 
Gd2 Si1 Zr1 84.33(13) 4_455 7_556 ? 
Zr2 Si1 Zr1 137.89(17) 2_565 7_556 ? 
Gd2 Si1 Zr1 137.89(17) 2_565 7_556 ? 
Gd1 Si1 Zr1 0.00(4) 7_556 7_556 ? 
Si2 Si1 Zr3 116.21(14) 4_454 4_455 ? 
Zr2 Si1 Zr3 68.34(13) 7_456 4_455 ? 
Gd2 Si1 Zr3 68.34(13) 7_456 4_455 ? 
Zr2 Si1 Zr3 140.96(17) 4_455 4_455 ? 
Gd2 Si1 Zr3 140.96(17) 4_455 4_455 ? 
Zr2 Si1 Zr3 66.81(10) 2_565 4_455 ? 
Gd2 Si1 Zr3 66.81(10) 2_565 4_455 ? 
Gd1 Si1 Zr3 71.35(10) 7_556 4_455 ? 
Zr1 Si1 Zr3 71.35(10) 7_556 4_455 ? 
Si2 Si1 Gd3 116.21(14) 4_454 4_455 ? 
Zr2 Si1 Gd3 68.34(13) 7_456 4_455 ? 
Gd2 Si1 Gd3 68.34(13) 7_456 4_455 ? 
Zr2 Si1 Gd3 140.96(17) 4_455 4_455 ? 
Gd2 Si1 Gd3 140.96(17) 4_455 4_455 ? 
Zr2 Si1 Gd3 66.81(10) 2_565 4_455 ? 
Gd2 Si1 Gd3 66.81(10) 2_565 4_455 ? 
Gd1 Si1 Gd3 71.35(10) 7_556 4_455 ? 
Zr1 Si1 Gd3 71.35(10) 7_556 4_455 ? 
Zr3 Si1 Gd3 0.00(3) 4_455 4_455 ? 
Si2 Si1 Zr1 67.56(12) 4_454 6 ? 
Zr2 Si1 Zr1 138.25(17) 7_456 6 ? 
Gd2 Si1 Zr1 138.25(17) 7_456 6 ? 
Zr2 Si1 Zr1 75.34(14) 4_455 6 ? 
Gd2 Si1 Zr1 75.34(14) 4_455 6 ? 
Zr2 Si1 Zr1 83.87(10) 2_565 6 ? 
Gd2 Si1 Zr1 83.87(10) 2_565 6 ? 
Gd1 Si1 Zr1 77.76(10) 7_556 6 ? 
Zr1 Si1 Zr1 77.76(10) 7_556 6 ? 
Zr3 Si1 Zr1 70.05(9) 4_455 6 ? 
Gd3 Si1 Zr1 70.05(9) 4_455 6 ? 
Si1 Si2 Zr2 136.40(16) 3 7_466 ? 
Si1 Si2 Gd2 136.40(16) 3 7_466 ? 
Zr2 Si2 Gd2 0.00(6) 7_466 7_466 ? 
Si1 Si2 Zr2 62.29(13) 3 1_556 ? 
Zr2 Si2 Zr2 84.12(14) 7_466 1_556 ? 
Gd2 Si2 Zr2 84.12(14) 7_466 1_556 ? 
Si1 Si2 Gd2 62.29(13) 3 1_556 ? 
Zr2 Si2 Gd2 84.12(14) 7_466 1_556 ? 
Gd2 Si2 Gd2 84.12(14) 7_466 1_556 ? 
Zr2 Si2 Gd2 0.00(6) 1_556 1_556 ? 
Si1 Si2 Zr3 116.61(16) 3 4_465 ? 
Zr2 Si2 Zr3 69.94(11) 7_466 4_465 ? 
Gd2 Si2 Zr3 69.94(11) 7_466 4_465 ? 
Zr2 Si2 Zr3 137.78(16) 1_556 4_465 ? 
Gd2 Si2 Zr3 137.78(16) 1_556 4_465 ? 
Si1 Si2 Gd3 116.61(16) 3 4_465 ? 
Zr2 Si2 Gd3 69.94(11) 7_466 4_465 ? 
Gd2 Si2 Gd3 69.94(11) 7_466 4_465 ? 
Zr2 Si2 Gd3 137.78(16) 1_556 4_465 ? 
Gd2 Si2 Gd3 137.78(16) 1_556 4_465 ? 
Zr3 Si2 Gd3 0.00(5) 4_465 4_465 ? 
Si1 Si2 Zr2 63.62(13) 3 4_455 ? 
Zr2 Si2 Zr2 139.12(14) 7_466 4_455 ? 
Gd2 Si2 Zr2 139.12(14) 7_466 4_455 ? 
Zr2 Si2 Zr2 125.90(15) 1_556 4_455 ? 
Gd2 Si2 Zr2 125.90(15) 1_556 4_455 ? 
Zr3 Si2 Zr2 69.31(11) 4_465 4_455 ? 
Gd3 Si2 Zr2 69.31(11) 4_465 4_455 ? 
Si1 Si2 Gd2 63.62(13) 3 4_455 ? 
Zr2 Si2 Gd2 139.12(14) 7_466 4_455 ? 
Gd2 Si2 Gd2 139.12(14) 7_466 4_455 ? 
Zr2 Si2 Gd2 125.90(15) 1_556 4_455 ? 
Gd2 Si2 Gd2 125.90(15) 1_556 4_455 ? 
Zr3 Si2 Gd2 69.31(11) 4_465 4_455 ? 
Gd3 Si2 Gd2 69.31(11) 4_465 4_455 ? 
Zr2 Si2 Gd2 0.00(6) 4_455 4_455 ? 
Si1 Si2 Zr3 116.82(14) 3 1_456 ? 
Zr2 Si2 Zr3 69.11(11) 7_466 1_456 ? 
Gd2 Si2 Zr3 69.11(11) 7_466 1_456 ? 
Zr2 Si2 Zr3 68.54(10) 1_556 1_456 ? 
Gd2 Si2 Zr3 68.54(10) 1_556 1_456 ? 
Zr3 Si2 Zr3 126.40(15) 4_465 1_456 ? 
Gd3 Si2 Zr3 126.40(15) 4_465 1_456 ? 
Zr2 Si2 Zr3 142.71(16) 4_455 1_456 ? 
Gd2 Si2 Zr3 142.71(16) 4_455 1_456 ? 
Si1 Si2 Gd3 116.82(14) 3 1_456 ? 
Zr2 Si2 Gd3 69.11(11) 7_466 1_456 ? 
Gd2 Si2 Gd3 69.11(11) 7_466 1_456 ? 
Zr2 Si2 Gd3 68.54(10) 1_556 1_456 ? 
Gd2 Si2 Gd3 68.54(10) 1_556 1_456 ? 
Zr3 Si2 Gd3 126.40(15) 4_465 1_456 ? 
Gd3 Si2 Gd3 126.40(15) 4_465 1_456 ? 
Zr2 Si2 Gd3 142.71(16) 4_455 1_456 ? 
Gd2 Si2 Gd3 142.71(16) 4_455 1_456 ? 
Zr3 Si2 Gd3 0.00(6) 1_456 1_456 ? 
Si1 Si2 Zr1 137.01(17) 3 4_455 ? 
Zr2 Si2 Zr1 86.58(11) 7_466 4_455 ? 
Gd2 Si2 Zr1 86.58(11) 7_466 4_455 ? 
Zr2 Si2 Zr1 139.62(15) 1_556 4_455 ? 
Gd2 Si2 Zr1 139.62(15) 1_556 4_455 ? 
Zr3 Si2 Zr1 73.08(8) 4_465 4_455 ? 
Gd3 Si2 Zr1 73.08(8) 4_465 4_455 ? 
Zr2 Si2 Zr1 84.75(12) 4_455 4_455 ? 
Gd2 Si2 Zr1 84.75(12) 4_455 4_455 ? 
Zr3 Si2 Zr1 71.42(9) 1_456 4_455 ? 
Gd3 Si2 Zr1 71.42(9) 1_456 4_455 ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              29.11 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    1.646 
_refine_diff_density_min   -2.000 
_refine_diff_density_rms    0.377 

 
data_p41212_Gd3.81Zr1.19Si 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Gd3.81 Si4 Zr1.19' 
_chemical_formula_weight          820.03 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Tetragonal 
_symmetry_space_group_name_H-M    P4(1)2(1)2 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-y+1/2, x+1/2, z+1/4' 
 'y+1/2, -x+1/2, z+3/4' 
 '-x+1/2, y+1/2, -z+1/4' 
 'x+1/2, -y+1/2, -z+3/4' 
 'y, x, -z' 
 '-y, -x, -z+1/2' 
 
_cell_length_a                    7.6324(8) 
_cell_length_b                    7.6324(8) 
_cell_length_c                    14.0623(19) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      819.18(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1076
_cell_measurement_theta_min       6.90  
_cell_measurement_theta_max       29.03
 
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Black 
_exptl_crystal_size_max           0.055 
_exptl_crystal_size_mid           0.054
_exptl_crystal_size_min           0.021 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.649 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1390 
_exptl_absorpt_coefficient_mu     32.365 
_exptl_absorpt_correction_type    numerical  
_exptl_absorpt_correction_T_min   0.2565
_exptl_absorpt_correction_T_max   0.5589 
_exptl_absorpt_process_details    X-Red 
 
_exptl_special_details 
; 
A numerical absorption correction was based on 
the crystal shape that was originally derived from 
the optical face indexing but later optimized 
against equivalent reflections using STOE X-Shape 
software  (STOE & Cie GmbH, 2004)
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'STOE IPDSII' 
_diffrn_measurement_method        'omega scan' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6849 
_diffrn_reflns_av_R_equivalents   0.0959 
_diffrn_reflns_av_sigmaI/netI     0.0687 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          6.90 
_diffrn_reflns_theta_max          29.03 
_reflns_number_total              1076 
_reflns_number_gt                 850 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        X-Area 
_computing_cell_refinement        X-Area 
_computing_data_reduction         X-Red32 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0466P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ? 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0013(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.51(12) 
_refine_ls_number_reflns          1076 
_refine_ls_number_parameters      46 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0780 
_refine_ls_R_factor_gt            0.0551 
_refine_ls_wR_factor_ref          0.1038 
_refine_ls_wR_factor_gt           0.0973 
_refine_ls_goodness_of_fit_ref    1.037 
_refine_ls_restrained_S_all       1.037 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Gd1 Gd 0.00800(15) 0.35777(14) 0.04023(7) 0.0240(4) Uani 1 1 d . . . 
Gd2 Gd 0.00859(17) 0.86137(16) 0.12607(12) 0.0198(4) Uani 0.616(13) 1 d P . . 
Zr2 Zr 0.00859(17) 0.86137(16) 0.12607(12) 0.0198(4) Uani 0.384(13) 1 d P . . 
Gd3 Gd 0.68184(18) 0.68184(18) 0.0000 0.0166(6) Uani 0.580(18) 2 d SP . . 
Zr3 Zr 0.68184(18) 0.68184(18) 0.0000 0.0166(6) Uani 0.420(18) 2 d SP . . 
Si1 Si 0.1526(9) 0.2037(10) 0.8135(4) 0.0296(13) Uani 1 1 d . . . 
Si2 Si 0.0610(9) 0.7093(9) 0.9383(5) 0.0249(13) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Gd1 Si1 2.985(6) 7_556 ? 
Gd1 Si2 3.069(7) 1_554 ? 
Gd1 Si2 3.081(6) 3_554 ? 
Gd1 Si1 3.115(7) 6_455 ? 
Gd1 Si1 3.165(6) 3_554 ? 
Gd1 Si2 3.228(5) 7_456 ? 
Gd1 Zr3 3.5503(11) 3_545 ? 
Gd1 Gd3 3.5503(11) 3_545 ? 
Gd1 Zr3 3.5546(12) 1_455 ? 
Gd1 Gd3 3.5546(12) 1_455 ? 
Gd1 Gd2 3.6937(18) 4_454 ? 
Gd1 Zr2 3.6937(18) 4_454 ? 
Gd2 Si1 2.807(9) 7_566 ? 
Gd2 Si1 2.852(9) 3_554 ? 
Gd2 Si2 2.891(8) 7_466 ? 
Gd2 Si2 2.912(7) 1_554 ? 
Gd2 Si1 2.951(7) 2_564 ? 
Gd2 Si2 2.964(8) 3_554 ? 
Gd2 Zr3 3.337(2) 3 ? 
Gd2 Gd3 3.337(2) 3 ? 
Gd2 Zr3 3.353(2) 1_455 ? 
Gd2 Gd3 3.353(2) 1_455 ? 
Gd2 Gd1 3.6937(18) 3 ? 
Gd2 Gd1 3.7180(18) 7_565 ? 
Gd3 Si2 2.924(6) 6_565 ? 
Gd3 Si2 2.924(6) 3_654 ? 
Gd3 Si2 3.029(7) 7_566 ? 
Gd3 Si2 3.029(7) 1_654 ? 
Gd3 Si1 3.083(8) 6 ? 
Gd3 Si1 3.083(8) 3_554 ? 
Gd3 Zr2 3.337(2) 5_545 ? 
Gd3 Gd2 3.337(2) 5_545 ? 
Gd3 Gd2 3.337(2) 4_454 ? 
Gd3 Zr2 3.337(2) 4_454 ? 
Gd3 Gd2 3.353(2) 1_655 ? 
Gd3 Zr2 3.353(2) 1_655 ? 
Si1 Si2 2.552(8) 4_454 ? 
Si1 Zr2 2.807(9) 7_456 ? 
Si1 Gd2 2.807(9) 7_456 ? 
Si1 Zr2 2.852(9) 4_455 ? 
Si1 Gd2 2.852(9) 4_455 ? 
Si1 Gd2 2.951(7) 2_565 ? 
Si1 Zr2 2.951(7) 2_565 ? 
Si1 Gd1 2.985(6) 7_556 ? 
Si1 Zr3 3.083(8) 4_455 ? 
Si1 Gd3 3.083(8) 4_455 ? 
Si1 Gd1 3.115(7) 6 ? 
Si1 Gd1 3.165(6) 4_455 ? 
Si2 Si1 2.552(8) 3 ? 
Si2 Zr2 2.891(8) 7_466 ? 
Si2 Gd2 2.891(8) 7_466 ? 
Si2 Zr2 2.912(7) 1_556 ? 
Si2 Gd2 2.912(7) 1_556 ? 
Si2 Zr3 2.924(6) 4_465 ? 
Si2 Gd3 2.924(6) 4_465 ? 
Si2 Gd2 2.964(8) 4_455 ? 
Si2 Zr2 2.964(8) 4_455 ? 
Si2 Zr3 3.029(7) 1_456 ? 
Si2 Gd3 3.029(7) 1_456 ? 
Si2 Gd1 3.069(7) 1_556 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Si1 Gd1 Si2 135.59(18) 7_556 1_554 ? 
Si1 Gd1 Si2 93.89(16) 7_556 3_554 ? 
Si2 Gd1 Si2 86.93(6) 1_554 3_554 ? 
Si1 Gd1 Si1 132.78(12) 7_556 6_455 ? 
Si2 Gd1 Si1 91.59(15) 1_554 6_455 ? 
Si2 Gd1 Si1 85.62(17) 3_554 6_455 ? 
Si1 Gd1 Si1 87.35(9) 7_556 3_554 ? 
Si2 Gd1 Si1 48.31(16) 1_554 3_554 ? 
Si2 Gd1 Si1 86.92(17) 3_554 3_554 ? 
Si1 Gd1 Si1 139.55(10) 6_455 3_554 ? 
Si1 Gd1 Si2 85.46(18) 7_556 7_456 ? 
Si2 Gd1 Si2 138.62(9) 1_554 7_456 ? 
Si2 Gd1 Si2 84.83(9) 3_554 7_456 ? 
Si1 Gd1 Si2 47.41(15) 6_455 7_456 ? 
Si1 Gd1 Si2 168.66(16) 3_554 7_456 ? 
Si1 Gd1 Zr3 55.48(16) 7_556 3_545 ? 
Si2 Gd1 Zr3 140.59(15) 1_554 3_545 ? 
Si2 Gd1 Zr3 53.79(14) 3_554 3_545 ? 
Si1 Gd1 Zr3 88.67(10) 6_455 3_545 ? 
Si1 Gd1 Zr3 117.82(12) 3_554 3_545 ? 
Si2 Gd1 Zr3 50.85(12) 7_456 3_545 ? 
Si1 Gd1 Gd3 55.48(16) 7_556 3_545 ? 
Si2 Gd1 Gd3 140.59(15) 1_554 3_545 ? 
Si2 Gd1 Gd3 53.79(14) 3_554 3_545 ? 
Si1 Gd1 Gd3 88.67(10) 6_455 3_545 ? 
Si1 Gd1 Gd3 117.82(12) 3_554 3_545 ? 
Si2 Gd1 Gd3 50.85(12) 7_456 3_545 ? 
Zr3 Gd1 Gd3 0.000(1) 3_545 3_545 ? 
Si1 Gd1 Zr3 145.58(13) 7_556 1_455 ? 
Si2 Gd1 Zr3 53.82(14) 1_554 1_455 ? 
Si2 Gd1 Zr3 51.70(12) 3_554 1_455 ? 
Si1 Gd1 Zr3 54.58(16) 6_455 1_455 ? 
Si1 Gd1 Zr3 90.50(17) 3_554 1_455 ? 
Si2 Gd1 Zr3 90.48(15) 7_456 1_455 ? 
Zr3 Gd1 Zr3 96.29(3) 3_545 1_455 ? 
Gd3 Gd1 Zr3 96.29(3) 3_545 1_455 ? 
Si1 Gd1 Gd3 145.58(13) 7_556 1_455 ? 
Si2 Gd1 Gd3 53.82(14) 1_554 1_455 ? 
Si2 Gd1 Gd3 51.70(12) 3_554 1_455 ? 
Si1 Gd1 Gd3 54.58(16) 6_455 1_455 ? 
Si1 Gd1 Gd3 90.50(17) 3_554 1_455 ? 
Si2 Gd1 Gd3 90.48(15) 7_456 1_455 ? 
Zr3 Gd1 Gd3 96.29(3) 3_545 1_455 ? 
Gd3 Gd1 Gd3 96.29(3) 3_545 1_455 ? 
Zr3 Gd1 Gd3 0.00(3) 1_455 1_455 ? 
Si1 Gd1 Gd2 102.13(16) 7_556 4_454 ? 
Si2 Gd1 Gd2 50.97(15) 1_554 4_454 ? 
Si2 Gd1 Gd2 132.56(15) 3_554 4_454 ? 
Si1 Gd1 Gd2 112.62(11) 6_455 4_454 ? 
Si1 Gd1 Gd2 50.25(13) 3_554 4_454 ? 
Si2 Gd1 Gd2 140.18(13) 7_456 4_454 ? 
Zr3 Gd1 Gd2 157.18(5) 3_545 4_454 ? 
Gd3 Gd1 Gd2 157.18(5) 3_545 4_454 ? 
Zr3 Gd1 Gd2 102.69(4) 1_455 4_454 ? 
Gd3 Gd1 Gd2 102.69(4) 1_455 4_454 ? 
Si1 Gd1 Zr2 102.13(16) 7_556 4_454 ? 
Si2 Gd1 Zr2 50.97(15) 1_554 4_454 ? 
Si2 Gd1 Zr2 132.56(15) 3_554 4_454 ? 
Si1 Gd1 Zr2 112.62(11) 6_455 4_454 ? 
Si1 Gd1 Zr2 50.25(13) 3_554 4_454 ? 
Si2 Gd1 Zr2 140.18(13) 7_456 4_454 ? 
Zr3 Gd1 Zr2 157.18(5) 3_545 4_454 ? 
Gd3 Gd1 Zr2 157.18(5) 3_545 4_454 ? 
Zr3 Gd1 Zr2 102.69(4) 1_455 4_454 ? 
Gd3 Gd1 Zr2 102.69(4) 1_455 4_454 ? 
Gd2 Gd1 Zr2 0.00(4) 4_454 4_454 ? 
Si1 Gd2 Si1 97.31(10) 7_566 3_554 ? 
Si1 Gd2 Si2 95.53(18) 7_566 7_466 ? 
Si1 Gd2 Si2 143.73(19) 3_554 7_466 ? 
Si1 Gd2 Si2 121.14(18) 7_566 1_554 ? 
Si1 Gd2 Si2 52.54(18) 3_554 1_554 ? 
Si2 Gd2 Si2 92.0(2) 7_466 1_554 ? 
Si1 Gd2 Si1 94.8(2) 7_566 2_564 ? 
Si1 Gd2 Si1 120.2(2) 3_554 2_564 ? 
Si2 Gd2 Si1 92.23(17) 7_466 2_564 ? 
Si2 Gd2 Si1 143.15(19) 1_554 2_564 ? 
Si1 Gd2 Si2 145.15(19) 7_566 3_554 ? 
Si1 Gd2 Si2 95.22(18) 3_554 3_554 ? 
Si2 Gd2 Si2 93.26(10) 7_466 3_554 ? 
Si2 Gd2 Si2 92.10(16) 1_554 3_554 ? 
Si1 Gd2 Si2 51.12(19) 2_564 3_554 ? 
Si1 Gd2 Zr3 59.50(14) 7_566 3 ? 
Si1 Gd2 Zr3 154.96(12) 3_554 3 ? 
Si2 Gd2 Zr3 55.45(13) 7_466 3 ? 
Si2 Gd2 Zr3 145.66(17) 1_554 3 ? 
Si1 Gd2 Zr3 58.34(14) 2_564 3 ? 
Si2 Gd2 Zr3 99.69(12) 3_554 3 ? 
Si1 Gd2 Gd3 59.50(14) 7_566 3 ? 
Si1 Gd2 Gd3 154.96(12) 3_554 3 ? 
Si2 Gd2 Gd3 55.45(13) 7_466 3 ? 
Si2 Gd2 Gd3 145.66(17) 1_554 3 ? 
Si1 Gd2 Gd3 58.34(14) 2_564 3 ? 
Si2 Gd2 Gd3 99.69(12) 3_554 3 ? 
Zr3 Gd2 Gd3 0.00(4) 3 3 ? 
Si1 Gd2 Zr3 151.43(12) 7_566 1_455 ? 
Si1 Gd2 Zr3 100.45(12) 3_554 1_455 ? 
Si2 Gd2 Zr3 57.47(12) 7_466 1_455 ? 
Si2 Gd2 Zr3 57.31(13) 1_554 1_455 ? 
Si1 Gd2 Zr3 95.36(17) 2_564 1_455 ? 
Si2 Gd2 Zr3 54.74(14) 3_554 1_455 ? 
Zr3 Gd2 Zr3 104.58(4) 3 1_455 ? 
Gd3 Gd2 Zr3 104.58(4) 3 1_455 ? 
Si1 Gd2 Gd3 151.43(12) 7_566 1_455 ? 
Si1 Gd2 Gd3 100.45(12) 3_554 1_455 ? 
Si2 Gd2 Gd3 57.47(12) 7_466 1_455 ? 
Si2 Gd2 Gd3 57.31(13) 1_554 1_455 ? 
Si1 Gd2 Gd3 95.36(17) 2_564 1_455 ? 
Si2 Gd2 Gd3 54.74(14) 3_554 1_455 ? 
Zr3 Gd2 Gd3 104.58(4) 3 1_455 ? 
Gd3 Gd2 Gd3 104.58(4) 3 1_455 ? 
Zr3 Gd2 Gd3 0.00(3) 1_455 1_455 ? 
Si1 Gd2 Gd1 104.04(12) 7_566 3 ? 
Si1 Gd2 Gd1 64.67(14) 3_554 3 ? 
Si2 Gd2 Gd1 143.00(12) 7_466 3 ? 
Si2 Gd2 Gd1 103.75(15) 1_554 3 ? 
Si1 Gd2 Gd1 55.53(12) 2_564 3 ? 
Si2 Gd2 Gd1 53.54(12) 3_554 3 ? 
Zr3 Gd2 Gd1 109.22(5) 3 3 ? 
Gd3 Gd2 Gd1 109.22(5) 3 3 ? 
Zr3 Gd2 Gd1 103.74(4) 1_455 3 ? 
Gd3 Gd2 Gd1 103.74(4) 1_455 3 ? 
Si1 Gd2 Gd1 64.64(14) 7_566 7_565 ? 
Si1 Gd2 Gd1 54.71(13) 3_554 7_565 ? 
Si2 Gd2 Gd1 102.17(12) 7_466 7_565 ? 
Si2 Gd2 Gd1 56.71(11) 1_554 7_565 ? 
Si1 Gd2 Gd1 155.68(17) 2_564 7_565 ? 
Si2 Gd2 Gd1 145.15(12) 3_554 7_565 ? 
Zr3 Gd2 Gd1 114.84(4) 3 7_565 ? 
Gd3 Gd2 Gd1 114.84(4) 3 7_565 ? 
Zr3 Gd2 Gd1 108.89(5) 1_455 7_565 ? 
Gd3 Gd2 Gd1 108.89(5) 1_455 7_565 ? 
Gd1 Gd2 Gd1 114.51(4) 3 7_565 ? 
Si2 Gd3 Si2 177.5(3) 6_565 3_654 ? 
Si2 Gd3 Si2 90.6(2) 6_565 7_566 ? 
Si2 Gd3 Si2 91.27(12) 3_654 7_566 ? 
Si2 Gd3 Si2 91.27(12) 6_565 1_654 ? 
Si2 Gd3 Si2 90.6(2) 3_654 1_654 ? 
Si2 Gd3 Si2 87.1(3) 7_566 1_654 ? 
Si2 Gd3 Si1 89.20(17) 6_565 6 ? 
Si2 Gd3 Si1 89.0(2) 3_654 6 ? 
Si2 Gd3 Si1 179.7(2) 7_566 6 ? 
Si2 Gd3 Si1 92.99(14) 1_654 6 ? 
Si2 Gd3 Si1 89.0(2) 6_565 3_554 ? 
Si2 Gd3 Si1 89.20(17) 3_654 3_554 ? 
Si2 Gd3 Si1 92.99(14) 7_566 3_554 ? 
Si2 Gd3 Si1 179.7(2) 1_654 3_554 ? 
Si1 Gd3 Si1 86.9(3) 6 3_554 ? 
Si2 Gd3 Zr2 122.95(17) 6_565 5_545 ? 
Si2 Gd3 Zr2 54.53(16) 3_654 5_545 ? 
Si2 Gd3 Zr2 125.52(12) 7_566 5_545 ? 
Si2 Gd3 Zr2 128.07(14) 1_654 5_545 ? 
Si1 Gd3 Zr2 54.56(11) 6 5_545 ? 
Si1 Gd3 Zr2 51.68(15) 3_554 5_545 ? 
Si2 Gd3 Gd2 122.95(17) 6_565 5_545 ? 
Si2 Gd3 Gd2 54.53(16) 3_654 5_545 ? 
Si2 Gd3 Gd2 125.52(12) 7_566 5_545 ? 
Si2 Gd3 Gd2 128.07(14) 1_654 5_545 ? 
Si1 Gd3 Gd2 54.56(11) 6 5_545 ? 
Si1 Gd3 Gd2 51.68(15) 3_554 5_545 ? 
Zr2 Gd3 Gd2 0.00(4) 5_545 5_545 ? 
Si2 Gd3 Gd2 54.53(16) 6_565 4_454 ? 
Si2 Gd3 Gd2 122.95(17) 3_654 4_454 ? 
Si2 Gd3 Gd2 128.07(14) 7_566 4_454 ? 
Si2 Gd3 Gd2 125.52(12) 1_654 4_454 ? 
Si1 Gd3 Gd2 51.67(15) 6 4_454 ? 
Si1 Gd3 Gd2 54.56(11) 3_554 4_454 ? 
Zr2 Gd3 Gd2 68.54(6) 5_545 4_454 ? 
Gd2 Gd3 Gd2 68.54(6) 5_545 4_454 ? 
Si2 Gd3 Zr2 54.53(16) 6_565 4_454 ? 
Si2 Gd3 Zr2 122.95(17) 3_654 4_454 ? 
Si2 Gd3 Zr2 128.07(14) 7_566 4_454 ? 
Si2 Gd3 Zr2 125.52(12) 1_654 4_454 ? 
Si1 Gd3 Zr2 51.67(15) 6 4_454 ? 
Si1 Gd3 Zr2 54.56(11) 3_554 4_454 ? 
Zr2 Gd3 Zr2 68.54(6) 5_545 4_454 ? 
Gd2 Gd3 Zr2 68.54(6) 5_545 4_454 ? 
Gd2 Gd3 Zr2 0.00(5) 4_454 4_454 ? 
Si2 Gd3 Gd2 126.67(17) 6_565 1_655 ? 
Si2 Gd3 Gd2 55.85(16) 3_654 1_655 ? 
Si2 Gd3 Gd2 53.60(14) 7_566 1_655 ? 
Si2 Gd3 Gd2 54.01(12) 1_654 1_655 ? 
Si1 Gd3 Gd2 126.66(15) 6 1_655 ? 
Si1 Gd3 Gd2 125.89(11) 3_554 1_655 ? 
Zr2 Gd3 Gd2 110.33(2) 5_545 1_655 ? 
Gd2 Gd3 Gd2 110.33(2) 5_545 1_655 ? 
Gd2 Gd3 Gd2 178.30(4) 4_454 1_655 ? 
Zr2 Gd3 Gd2 178.30(4) 4_454 1_655 ? 
Si2 Gd3 Zr2 126.67(17) 6_565 1_655 ? 
Si2 Gd3 Zr2 55.85(16) 3_654 1_655 ? 
Si2 Gd3 Zr2 53.60(14) 7_566 1_655 ? 
Si2 Gd3 Zr2 54.01(12) 1_654 1_655 ? 
Si1 Gd3 Zr2 126.66(15) 6 1_655 ? 
Si1 Gd3 Zr2 125.89(11) 3_554 1_655 ? 
Zr2 Gd3 Zr2 110.33(2) 5_545 1_655 ? 
Gd2 Gd3 Zr2 110.33(2) 5_545 1_655 ? 
Gd2 Gd3 Zr2 178.30(4) 4_454 1_655 ? 
Zr2 Gd3 Zr2 178.30(4) 4_454 1_655 ? 
Gd2 Gd3 Zr2 0.00(5) 1_655 1_655 ? 
Si2 Si1 Zr2 135.7(2) 4_454 7_456 ? 
Si2 Si1 Gd2 135.7(2) 4_454 7_456 ? 
Zr2 Si1 Gd2 0.00(6) 7_456 7_456 ? 
Si2 Si1 Zr2 64.9(2) 4_454 4_455 ? 
Zr2 Si1 Zr2 139.2(3) 7_456 4_455 ? 
Gd2 Si1 Zr2 139.2(3) 7_456 4_455 ? 
Si2 Si1 Gd2 64.9(2) 4_454 4_455 ? 
Zr2 Si1 Gd2 139.2(3) 7_456 4_455 ? 
Gd2 Si1 Gd2 139.2(3) 7_456 4_455 ? 
Zr2 Si1 Gd2 0.00(6) 4_455 4_455 ? 
Si2 Si1 Gd2 64.7(2) 4_454 2_565 ? 
Zr2 Si1 Gd2 81.4(2) 7_456 2_565 ? 
Gd2 Si1 Gd2 81.4(2) 7_456 2_565 ? 
Zr2 Si1 Gd2 129.6(3) 4_455 2_565 ? 
Gd2 Si1 Gd2 129.6(3) 4_455 2_565 ? 
Si2 Si1 Zr2 64.7(2) 4_454 2_565 ? 
Zr2 Si1 Zr2 81.4(2) 7_456 2_565 ? 
Gd2 Si1 Zr2 81.4(2) 7_456 2_565 ? 
Zr2 Si1 Zr2 129.6(3) 4_455 2_565 ? 
Gd2 Si1 Zr2 129.6(3) 4_455 2_565 ? 
Gd2 Si1 Zr2 0.00(7) 2_565 2_565 ? 
Si2 Si1 Gd1 137.6(3) 4_454 7_556 ? 
Zr2 Si1 Gd1 86.6(2) 7_456 7_556 ? 
Gd2 Si1 Gd1 86.6(2) 7_456 7_556 ? 
Zr2 Si1 Gd1 83.09(18) 4_455 7_556 ? 
Gd2 Si1 Gd1 83.09(18) 4_455 7_556 ? 
Gd2 Si1 Gd1 138.6(3) 2_565 7_556 ? 
Zr2 Si1 Gd1 138.6(3) 2_565 7_556 ? 
Si2 Si1 Zr3 117.3(3) 4_454 4_455 ? 
Zr2 Si1 Zr3 68.83(19) 7_456 4_455 ? 
Gd2 Si1 Zr3 68.83(19) 7_456 4_455 ? 
Zr2 Si1 Zr3 141.6(2) 4_455 4_455 ? 
Gd2 Si1 Zr3 141.6(2) 4_455 4_455 ? 
Gd2 Si1 Zr3 67.10(16) 2_565 4_455 ? 
Zr2 Si1 Zr3 67.10(16) 2_565 4_455 ? 
Gd1 Si1 Zr3 71.59(15) 7_556 4_455 ? 
Si2 Si1 Gd3 117.3(3) 4_454 4_455 ? 
Zr2 Si1 Gd3 68.83(19) 7_456 4_455 ? 
Gd2 Si1 Gd3 68.83(19) 7_456 4_455 ? 
Zr2 Si1 Gd3 141.6(2) 4_455 4_455 ? 
Gd2 Si1 Gd3 141.6(2) 4_455 4_455 ? 
Gd2 Si1 Gd3 67.10(16) 2_565 4_455 ? 
Zr2 Si1 Gd3 67.10(16) 2_565 4_455 ? 
Gd1 Si1 Gd3 71.59(15) 7_556 4_455 ? 
Zr3 Si1 Gd3 0.00(4) 4_455 4_455 ? 
Si2 Si1 Gd1 68.61(19) 4_454 6 ? 
Zr2 Si1 Gd1 138.7(3) 7_456 6 ? 
Gd2 Si1 Gd1 138.7(3) 7_456 6 ? 
Zr2 Si1 Gd1 76.9(2) 4_455 6 ? 
Gd2 Si1 Gd1 76.9(2) 4_455 6 ? 
Gd2 Si1 Gd1 85.38(17) 2_565 6 ? 
Zr2 Si1 Gd1 85.38(17) 2_565 6 ? 
Gd1 Si1 Gd1 77.91(14) 7_556 6 ? 
Zr3 Si1 Gd1 69.98(14) 4_455 6 ? 
Gd3 Si1 Gd1 69.98(14) 4_455 6 ? 
Si2 Si1 Gd1 63.88(19) 4_454 4_455 ? 
Zr2 Si1 Gd1 80.62(18) 7_456 4_455 ? 
Gd2 Si1 Gd1 80.62(18) 7_456 4_455 ? 
Zr2 Si1 Gd1 83.90(19) 4_455 4_455 ? 
Gd2 Si1 Gd1 83.90(19) 4_455 4_455 ? 
Gd2 Si1 Gd1 74.22(13) 2_565 4_455 ? 
Zr2 Si1 Gd1 74.22(13) 2_565 4_455 ? 
Gd1 Si1 Gd1 142.4(2) 7_556 4_455 ? 
Zr3 Si1 Gd1 133.2(3) 4_455 4_455 ? 
Gd3 Si1 Gd1 133.2(3) 4_455 4_455 ? 
Gd1 Si1 Gd1 132.5(2) 6 4_455 ? 
Si1 Si2 Zr2 136.1(2) 3 7_466 ? 
Si1 Si2 Gd2 136.1(2) 3 7_466 ? 
Zr2 Si2 Gd2 0.00(8) 7_466 7_466 ? 
Si1 Si2 Zr2 62.5(2) 3 1_556 ? 
Zr2 Si2 Zr2 84.1(2) 7_466 1_556 ? 
Gd2 Si2 Zr2 84.1(2) 7_466 1_556 ? 
Si1 Si2 Gd2 62.5(2) 3 1_556 ? 
Zr2 Si2 Gd2 84.1(2) 7_466 1_556 ? 
Gd2 Si2 Gd2 84.1(2) 7_466 1_556 ? 
Zr2 Si2 Gd2 0.00(7) 1_556 1_556 ? 
Si1 Si2 Zr3 116.8(2) 3 4_465 ? 
Zr2 Si2 Zr3 70.01(17) 7_466 4_465 ? 
Gd2 Si2 Zr3 70.01(17) 7_466 4_465 ? 
Zr2 Si2 Zr3 138.7(2) 1_556 4_465 ? 
Gd2 Si2 Zr3 138.7(2) 1_556 4_465 ? 
Si1 Si2 Gd3 116.8(2) 3 4_465 ? 
Zr2 Si2 Gd3 70.01(17) 7_466 4_465 ? 
Gd2 Si2 Gd3 70.01(17) 7_466 4_465 ? 
Zr2 Si2 Gd3 138.7(2) 1_556 4_465 ? 
Gd2 Si2 Gd3 138.7(2) 1_556 4_465 ? 
Zr3 Si2 Gd3 0.00(5) 4_465 4_465 ? 
Si1 Si2 Gd2 64.2(2) 3 4_455 ? 
Zr2 Si2 Gd2 139.3(2) 7_466 4_455 ? 
Gd2 Si2 Gd2 139.3(2) 7_466 4_455 ? 
Zr2 Si2 Gd2 126.7(3) 1_556 4_455 ? 
Gd2 Si2 Gd2 126.7(3) 1_556 4_455 ? 
Zr3 Si2 Gd2 69.41(16) 4_465 4_455 ? 
Gd3 Si2 Gd2 69.41(16) 4_465 4_455 ? 
Si1 Si2 Zr2 64.2(2) 3 4_455 ? 
Zr2 Si2 Zr2 139.3(2) 7_466 4_455 ? 
Gd2 Si2 Zr2 139.3(2) 7_466 4_455 ? 
Zr2 Si2 Zr2 126.7(3) 1_556 4_455 ? 
Gd2 Si2 Zr2 126.7(3) 1_556 4_455 ? 
Zr3 Si2 Zr2 69.41(16) 4_465 4_455 ? 
Gd3 Si2 Zr2 69.41(16) 4_465 4_455 ? 
Gd2 Si2 Zr2 0.00(7) 4_455 4_455 ? 
Si1 Si2 Zr3 117.6(3) 3 1_456 ? 
Zr2 Si2 Zr3 68.94(17) 7_466 1_456 ? 
Gd2 Si2 Zr3 68.94(17) 7_466 1_456 ? 
Zr2 Si2 Zr3 68.68(16) 1_556 1_456 ? 
Gd2 Si2 Zr3 68.68(16) 1_556 1_456 ? 
Zr3 Si2 Zr3 125.5(2) 4_465 1_456 ? 
Gd3 Si2 Zr3 125.5(2) 4_465 1_456 ? 
Gd2 Si2 Zr3 141.7(2) 4_455 1_456 ? 
Zr2 Si2 Zr3 141.7(2) 4_455 1_456 ? 
Si1 Si2 Gd3 117.6(3) 3 1_456 ? 
Zr2 Si2 Gd3 68.94(17) 7_466 1_456 ? 
Gd2 Si2 Gd3 68.94(17) 7_466 1_456 ? 
Zr2 Si2 Gd3 68.68(16) 1_556 1_456 ? 
Gd2 Si2 Gd3 68.68(16) 1_556 1_456 ? 
Zr3 Si2 Gd3 125.5(2) 4_465 1_456 ? 
Gd3 Si2 Gd3 125.5(2) 4_465 1_456 ? 
Gd2 Si2 Gd3 141.7(2) 4_455 1_456 ? 
Zr2 Si2 Gd3 141.7(2) 4_455 1_456 ? 
Zr3 Si2 Gd3 0.00(7) 1_456 1_456 ? 
Si1 Si2 Gd1 67.8(2) 3 1_556 ? 
Zr2 Si2 Gd1 140.1(2) 7_466 1_556 ? 
Gd2 Si2 Gd1 140.1(2) 7_466 1_556 ? 
Zr2 Si2 Gd1 84.65(17) 1_556 1_556 ? 
Gd2 Si2 Gd1 84.65(17) 1_556 1_556 ? 
Zr3 Si2 Gd1 135.5(3) 4_465 1_556 ? 
Gd3 Si2 Gd1 135.5(3) 4_465 1_556 ? 
Gd2 Si2 Gd1 75.49(19) 4_455 1_556 ? 
Zr2 Si2 Gd1 75.49(19) 4_455 1_556 ? 
Zr3 Si2 Gd1 71.32(13) 1_456 1_556 ? 
Gd3 Si2 Gd1 71.32(13) 1_456 1_556 ? 
 
_diffrn_measured_fraction_theta_max    0.976 
_diffrn_reflns_theta_full              29.03 
_diffrn_measured_fraction_theta_full   0.976 
_refine_diff_density_max    2.162 
_refine_diff_density_min   -2.277 
_refine_diff_density_rms    0.467 

 
data_p41212_Gd4.07Zr0.93Si4 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Gd4.07 Si4 Zr0.93' 
_chemical_formula_weight          837.04 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Tetragonal 
_symmetry_space_group_name_H-M    P4(1)2(1)2 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-y+1/2, x+1/2, z+1/4' 
 'y+1/2, -x+1/2, z+3/4' 
 '-x+1/2, y+1/2, -z+1/4' 
 'x+1/2, -y+1/2, -z+3/4' 
 'y, x, -z' 
 '-y, -x, -z+1/2' 
 
_cell_length_a                    7.6294(7) 
_cell_length_b                    7.6294(7) 
_cell_length_c                    14.0623(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      818.53(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1084 
_cell_measurement_theta_min       5.98 
_cell_measurement_theta_max       29.05 
 
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Black 
_exptl_crystal_size_max           0.073 
_exptl_crystal_size_mid           0.035 
_exptl_crystal_size_min           0.023 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.792 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1414 
_exptl_absorpt_coefficient_mu     34.131 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.1979 
_exptl_absorpt_correction_T_max   0.4748 
_exptl_absorpt_process_details    X-Red 
 
_exptl_special_details 
; 
A numerical absorption correction was based on 
the crystal shape that was originally derived from 
the optical face indexing but later optimized 
against equivalent reflections using STOE X-Shape 
software  (STOE & Cie GmbH, 2004) 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'STOE IPDSII' 
_diffrn_measurement_method        'omega scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6722 
_diffrn_reflns_av_R_equivalents   0.0999 
_diffrn_reflns_av_sigmaI/netI     0.0895 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          5.98 
_diffrn_reflns_theta_max          29.05 
_reflns_number_total              1084 
_reflns_number_gt                 839 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        X-Area 
_computing_cell_refinement        X-Area 
_computing_data_reduction         X-Red32 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0275P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ? 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00071(10) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.0(3) 
_refine_ls_number_reflns          1084 
_refine_ls_number_parameters      46 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0831 
_refine_ls_R_factor_gt            0.0549 
_refine_ls_wR_factor_ref          0.0809 
_refine_ls_wR_factor_gt           0.0751 
_refine_ls_goodness_of_fit_ref    0.977 
_refine_ls_restrained_S_all       0.977 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Gd1 Gd 0.00776(17) 0.35750(15) 0.04016(6) 0.0139(3) Uani 1 1 d . . . 
Gd2 Gd 0.00864(19) 0.86112(16) 0.12601(11) 0.0130(4) Uani 0.700(13) 1 d P . . 
Zr2 Zr 0.00864(19) 0.86112(16) 0.12601(11) 0.0130(4) Uani 0.300(13) 1 d P . . 
Gd3 Gd 0.68156(19) 0.68156(19) 0.0000 0.0101(5) Uani 0.667(17) 2 d SP . . 
Zr3 Zr 0.68156(19) 0.68156(19) 0.0000 0.0101(5) Uani 0.333(17) 2 d SP . . 
Si1 Si 0.1533(10) 0.2067(11) 0.8136(4) 0.0200(13) Uani 1 1 d . . . 
Si2 Si 0.0598(9) 0.7098(9) 0.9387(4) 0.0137(11) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Gd1 Si1 3.111(7) 6_455 ? 
Gd1 Si2 3.069(7) 1_554 ? 
Gd1 Si1 2.993(5) 7_556 ? 
Gd1 Si2 3.227(5) 7_456 ? 
Gd1 Si1 3.154(6) 3_554 ? 
Gd1 Si2 3.082(6) 3_554 ? 
Gd1 Zr3 3.5491(10) 3_545 ? 
Gd1 Gd3 3.5491(10) 3_545 ? 
Gd1 Zr3 3.5532(13) 1_455 ? 
Gd1 Gd3 3.5532(13) 1_455 ? 
Gd1 Gd2 3.6930(18) 4_454 ? 
Gd1 Zr2 3.6930(18) 4_454 ? 
Gd2 Si2 2.902(6) 1_554 ? 
Gd2 Si1 2.829(9) 3_554 ? 
Gd2 Si1 2.959(7) 2_564 ? 
Gd2 Si1 2.824(9) 7_566 ? 
Gd2 Si2 2.973(8) 3_554 ? 
Gd2 Si2 2.885(8) 7_466 ? 
Gd2 Zr3 3.335(2) 3 ? 
Gd2 Gd3 3.335(2) 3 ? 
Gd2 Zr3 3.353(2) 1_455 ? 
Gd2 Gd3 3.353(2) 1_455 ? 
Gd2 Gd1 3.6931(18) 3 ? 
Gd2 Gd1 3.7143(19) 7_565 ? 
Gd3 Si1 3.102(8) 3_554 ? 
Gd3 Si1 3.102(8) 6 ? 
Gd3 Si2 2.931(6) 3_654 ? 
Gd3 Si2 2.931(6) 6_565 ? 
Gd3 Si2 3.020(7) 7_566 ? 
Gd3 Si2 3.020(7) 1_654 ? 
Gd3 Gd2 3.335(2) 4_454 ? 
Gd3 Zr2 3.335(2) 4_454 ? 
Gd3 Gd2 3.335(2) 5_545 ? 
Gd3 Zr2 3.335(2) 5_545 ? 
Gd3 Gd2 3.353(2) 1_655 ? 
Gd3 Zr2 3.353(2) 1_655 ? 
Si1 Si2 2.539(8) 4_454 ? 
Si1 Zr2 2.829(9) 4_455 ? 
Si1 Gd2 2.829(9) 4_455 ? 
Si1 Zr2 2.959(7) 2_565 ? 
Si1 Gd2 2.959(7) 2_565 ? 
Si1 Zr2 2.824(9) 7_456 ? 
Si1 Gd2 2.824(9) 7_456 ? 
Si1 Gd1 3.111(7) 6 ? 
Si1 Zr3 3.102(8) 4_455 ? 
Si1 Gd3 3.102(8) 4_455 ? 
Si1 Gd1 2.993(5) 7_556 ? 
Si1 Gd1 3.154(6) 4_455 ? 
Si2 Si1 2.539(8) 3 ? 
Si2 Zr2 2.902(6) 1_556 ? 
Si2 Gd2 2.902(6) 1_556 ? 
Si2 Zr2 2.973(8) 4_455 ? 
Si2 Gd2 2.973(8) 4_455 ? 
Si2 Zr2 2.885(8) 7_466 ? 
Si2 Gd2 2.885(8) 7_466 ? 
Si2 Gd1 3.069(7) 1_556 ? 
Si2 Zr3 2.931(6) 4_465 ? 
Si2 Gd3 2.931(6) 4_465 ? 
Si2 Zr3 3.020(7) 1_456 ? 
Si2 Gd3 3.020(7) 1_456 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Si1 Gd1 Si2 91.85(14) 6_455 1_554 ? 
Si1 Gd1 Si1 132.92(12) 6_455 7_556 ? 
Si2 Gd1 Si1 135.20(19) 1_554 7_556 ? 
Si1 Gd1 Si2 47.17(14) 6_455 7_456 ? 
Si2 Gd1 Si2 138.62(9) 1_554 7_456 ? 
Si1 Gd1 Si2 85.85(18) 7_556 7_456 ? 
Si1 Gd1 Si1 139.63(10) 6_455 3_554 ? 
Si2 Gd1 Si1 48.13(16) 1_554 3_554 ? 
Si1 Gd1 Si1 87.15(9) 7_556 3_554 ? 
Si2 Gd1 Si1 168.66(14) 7_456 3_554 ? 
Si1 Gd1 Si2 85.91(17) 6_455 3_554 ? 
Si2 Gd1 Si2 86.91(6) 1_554 3_554 ? 
Si1 Gd1 Si2 93.90(14) 7_556 3_554 ? 
Si2 Gd1 Si2 84.87(8) 7_456 3_554 ? 
Si1 Gd1 Si2 86.72(17) 3_554 3_554 ? 
Si1 Gd1 Zr3 88.66(10) 6_455 3_545 ? 
Si2 Gd1 Zr3 140.40(14) 1_554 3_545 ? 
Si1 Gd1 Zr3 55.82(16) 7_556 3_545 ? 
Si2 Gd1 Zr3 50.99(10) 7_456 3_545 ? 
Si1 Gd1 Zr3 117.70(11) 3_554 3_545 ? 
Si2 Gd1 Zr3 53.62(13) 3_554 3_545 ? 
Si1 Gd1 Gd3 88.66(10) 6_455 3_545 ? 
Si2 Gd1 Gd3 140.40(14) 1_554 3_545 ? 
Si1 Gd1 Gd3 55.82(16) 7_556 3_545 ? 
Si2 Gd1 Gd3 50.99(10) 7_456 3_545 ? 
Si1 Gd1 Gd3 117.70(11) 3_554 3_545 ? 
Si2 Gd1 Gd3 53.62(13) 3_554 3_545 ? 
Zr3 Gd1 Gd3 0.000(1) 3_545 3_545 ? 
Si1 Gd1 Zr3 54.99(17) 6_455 1_455 ? 
Si2 Gd1 Zr3 53.65(14) 1_554 1_455 ? 
Si1 Gd1 Zr3 145.74(13) 7_556 1_455 ? 
Si2 Gd1 Zr3 90.63(16) 7_456 1_455 ? 
Si1 Gd1 Zr3 90.14(18) 3_554 1_455 ? 
Si2 Gd1 Zr3 51.83(11) 3_554 1_455 ? 
Zr3 Gd1 Zr3 96.33(3) 3_545 1_455 ? 
Gd3 Gd1 Zr3 96.33(3) 3_545 1_455 ? 
Si1 Gd1 Gd3 54.99(17) 6_455 1_455 ? 
Si2 Gd1 Gd3 53.65(14) 1_554 1_455 ? 
Si1 Gd1 Gd3 145.74(13) 7_556 1_455 ? 
Si2 Gd1 Gd3 90.63(16) 7_456 1_455 ? 
Si1 Gd1 Gd3 90.14(18) 3_554 1_455 ? 
Si2 Gd1 Gd3 51.83(11) 3_554 1_455 ? 
Zr3 Gd1 Gd3 96.33(3) 3_545 1_455 ? 
Gd3 Gd1 Gd3 96.33(3) 3_545 1_455 ? 
Zr3 Gd1 Gd3 0.00(3) 1_455 1_455 ? 
Si1 Gd1 Gd2 112.63(11) 6_455 4_454 ? 
Si2 Gd1 Gd2 51.15(14) 1_554 4_454 ? 
Si1 Gd1 Gd2 101.72(17) 7_556 4_454 ? 
Si2 Gd1 Gd2 140.04(12) 7_456 4_454 ? 
Si1 Gd1 Gd2 50.45(12) 3_554 4_454 ? 
Si2 Gd1 Gd2 132.70(16) 3_554 4_454 ? 
Zr3 Gd1 Gd2 157.13(5) 3_545 4_454 ? 
Gd3 Gd1 Gd2 157.13(5) 3_545 4_454 ? 
Zr3 Gd1 Gd2 102.68(4) 1_455 4_454 ? 
Gd3 Gd1 Gd2 102.68(4) 1_455 4_454 ? 
Si1 Gd1 Zr2 112.63(11) 6_455 4_454 ? 
Si2 Gd1 Zr2 51.15(14) 1_554 4_454 ? 
Si1 Gd1 Zr2 101.72(17) 7_556 4_454 ? 
Si2 Gd1 Zr2 140.04(12) 7_456 4_454 ? 
Si1 Gd1 Zr2 50.45(12) 3_554 4_454 ? 
Si2 Gd1 Zr2 132.70(16) 3_554 4_454 ? 
Zr3 Gd1 Zr2 157.13(5) 3_545 4_454 ? 
Gd3 Gd1 Zr2 157.13(5) 3_545 4_454 ? 
Zr3 Gd1 Zr2 102.68(4) 1_455 4_454 ? 
Gd3 Gd1 Zr2 102.68(4) 1_455 4_454 ? 
Gd2 Gd1 Zr2 0.00(4) 4_454 4_454 ? 
Si2 Gd2 Si1 52.57(17) 1_554 3_554 ? 
Si2 Gd2 Si1 142.74(19) 1_554 2_564 ? 
Si1 Gd2 Si1 120.0(2) 3_554 2_564 ? 
Si2 Gd2 Si1 120.99(17) 1_554 7_566 ? 
Si1 Gd2 Si1 97.18(10) 3_554 7_566 ? 
Si1 Gd2 Si1 95.4(3) 2_564 7_566 ? 
Si2 Gd2 Si2 92.12(16) 1_554 3_554 ? 
Si1 Gd2 Si2 95.11(19) 3_554 3_554 ? 
Si1 Gd2 Si2 50.68(19) 2_564 3_554 ? 
Si1 Gd2 Si2 145.21(18) 7_566 3_554 ? 
Si2 Gd2 Si2 91.7(2) 1_554 7_466 ? 
Si1 Gd2 Si2 143.46(17) 3_554 7_466 ? 
Si1 Gd2 Si2 92.46(16) 2_564 7_466 ? 
Si1 Gd2 Si2 95.90(19) 7_566 7_466 ? 
Si2 Gd2 Si2 93.25(10) 3_554 7_466 ? 
Si2 Gd2 Zr3 145.55(17) 1_554 3 ? 
Si1 Gd2 Zr3 155.12(13) 3_554 3 ? 
Si1 Gd2 Zr3 58.69(14) 2_564 3 ? 
Si1 Gd2 Zr3 59.79(15) 7_566 3 ? 
Si2 Gd2 Zr3 99.66(11) 3_554 3 ? 
Si2 Gd2 Zr3 55.66(12) 7_466 3 ? 
Si2 Gd2 Gd3 145.55(17) 1_554 3 ? 
Si1 Gd2 Gd3 155.12(13) 3_554 3 ? 
Si1 Gd2 Gd3 58.69(14) 2_564 3 ? 
Si1 Gd2 Gd3 59.79(15) 7_566 3 ? 
Si2 Gd2 Gd3 99.66(11) 3_554 3 ? 
Si2 Gd2 Gd3 55.66(12) 7_466 3 ? 
Zr3 Gd2 Gd3 0.000(11) 3 3 ? 
Si2 Gd2 Zr3 57.18(13) 1_554 1_455 ? 
Si1 Gd2 Zr3 100.28(12) 3_554 1_455 ? 
Si1 Gd2 Zr3 95.10(17) 2_564 1_455 ? 
Si1 Gd2 Zr3 151.60(12) 7_566 1_455 ? 
Si2 Gd2 Zr3 54.80(12) 3_554 1_455 ? 
Si2 Gd2 Zr3 57.31(12) 7_466 1_455 ? 
Zr3 Gd2 Zr3 104.59(4) 3 1_455 ? 
Gd3 Gd2 Zr3 104.59(4) 3 1_455 ? 
Si2 Gd2 Gd3 57.18(13) 1_554 1_455 ? 
Si1 Gd2 Gd3 100.28(12) 3_554 1_455 ? 
Si1 Gd2 Gd3 95.10(17) 2_564 1_455 ? 
Si1 Gd2 Gd3 151.60(12) 7_566 1_455 ? 
Si2 Gd2 Gd3 54.80(12) 3_554 1_455 ? 
Si2 Gd2 Gd3 57.31(12) 7_466 1_455 ? 
Zr3 Gd2 Gd3 104.59(4) 3 1_455 ? 
Gd3 Gd2 Gd3 104.59(4) 3 1_455 ? 
Zr3 Gd2 Gd3 0.00(8) 1_455 1_455 ? 
Si2 Gd2 Gd1 103.87(16) 1_554 3 ? 
Si1 Gd2 Gd1 64.69(14) 3_554 3 ? 
Si1 Gd2 Gd1 55.29(12) 2_564 3 ? 
Si1 Gd2 Gd1 103.91(12) 7_566 3 ? 
Si2 Gd2 Gd1 53.51(12) 3_554 3 ? 
Si2 Gd2 Gd1 143.05(12) 7_466 3 ? 
Zr3 Gd2 Gd1 109.19(5) 3 3 ? 
Gd3 Gd2 Gd1 109.19(5) 3 3 ? 
Zr3 Gd2 Gd1 103.76(4) 1_455 3 ? 
Gd3 Gd2 Gd1 103.76(4) 1_455 3 ? 
Si2 Gd2 Gd1 56.80(11) 1_554 7_565 ? 
Si1 Gd2 Gd1 54.79(13) 3_554 7_565 ? 
Si1 Gd2 Gd1 155.91(17) 2_564 7_565 ? 
Si1 Gd2 Gd1 64.40(14) 7_566 7_565 ? 
Si2 Gd2 Gd1 145.20(12) 3_554 7_565 ? 
Si2 Gd2 Gd1 102.10(12) 7_466 7_565 ? 
Zr3 Gd2 Gd1 114.83(4) 3 7_565 ? 
Gd3 Gd2 Gd1 114.83(4) 3 7_565 ? 
Zr3 Gd2 Gd1 108.90(5) 1_455 7_565 ? 
Gd3 Gd2 Gd1 108.90(5) 1_455 7_565 ? 
Gd1 Gd2 Gd1 114.52(4) 3 7_565 ? 
Si1 Gd3 Si1 87.2(3) 3_554 6 ? 
Si1 Gd3 Si2 89.25(17) 3_554 3_654 ? 
Si1 Gd3 Si2 88.7(2) 6 3_654 ? 
Si1 Gd3 Si2 88.7(2) 3_554 6_565 ? 
Si1 Gd3 Si2 89.25(17) 6 6_565 ? 
Si2 Gd3 Si2 177.2(3) 3_654 6_565 ? 
Si1 Gd3 Si2 92.99(14) 3_554 7_566 ? 
Si1 Gd3 Si2 179.80(18) 6 7_566 ? 
Si2 Gd3 Si2 91.39(11) 3_654 7_566 ? 
Si2 Gd3 Si2 90.6(2) 6_565 7_566 ? 
Si1 Gd3 Si2 179.80(18) 3_554 1_654 ? 
Si1 Gd3 Si2 92.99(14) 6 1_654 ? 
Si2 Gd3 Si2 90.6(2) 3_654 1_654 ? 
Si2 Gd3 Si2 91.39(11) 6_565 1_654 ? 
Si2 Gd3 Si2 86.9(3) 7_566 1_654 ? 
Si1 Gd3 Gd2 54.58(11) 3_554 4_454 ? 
Si1 Gd3 Gd2 51.89(15) 6 4_454 ? 
Si2 Gd3 Gd2 122.87(18) 3_654 4_454 ? 
Si2 Gd3 Gd2 54.37(17) 6_565 4_454 ? 
Si2 Gd3 Gd2 128.13(15) 7_566 4_454 ? 
Si2 Gd3 Gd2 125.62(11) 1_654 4_454 ? 
Si1 Gd3 Zr2 54.58(11) 3_554 4_454 ? 
Si1 Gd3 Zr2 51.89(15) 6 4_454 ? 
Si2 Gd3 Zr2 122.87(18) 3_654 4_454 ? 
Si2 Gd3 Zr2 54.37(17) 6_565 4_454 ? 
Si2 Gd3 Zr2 128.13(15) 7_566 4_454 ? 
Si2 Gd3 Zr2 125.62(11) 1_654 4_454 ? 
Gd2 Gd3 Zr2 0.00(7) 4_454 4_454 ? 
Si1 Gd3 Gd2 51.89(15) 3_554 5_545 ? 
Si1 Gd3 Gd2 54.58(11) 6 5_545 ? 
Si2 Gd3 Gd2 54.37(17) 3_654 5_545 ? 
Si2 Gd3 Gd2 122.87(18) 6_565 5_545 ? 
Si2 Gd3 Gd2 125.62(11) 7_566 5_545 ? 
Si2 Gd3 Gd2 128.13(15) 1_654 5_545 ? 
Gd2 Gd3 Gd2 68.61(7) 4_454 5_545 ? 
Zr2 Gd3 Gd2 68.61(7) 4_454 5_545 ? 
Si1 Gd3 Zr2 51.89(15) 3_554 5_545 ? 
Si1 Gd3 Zr2 54.58(11) 6 5_545 ? 
Si2 Gd3 Zr2 54.37(17) 3_654 5_545 ? 
Si2 Gd3 Zr2 122.87(18) 6_565 5_545 ? 
Si2 Gd3 Zr2 125.62(11) 7_566 5_545 ? 
Si2 Gd3 Zr2 128.13(15) 1_654 5_545 ? 
Gd2 Gd3 Zr2 68.61(7) 4_454 5_545 ? 
Zr2 Gd3 Zr2 68.61(7) 4_454 5_545 ? 
Gd2 Gd3 Zr2 0.00(5) 5_545 5_545 ? 
Si1 Gd3 Gd2 125.92(10) 3_554 1_655 ? 
Si1 Gd3 Gd2 126.46(15) 6 1_655 ? 
Si2 Gd3 Gd2 55.98(17) 3_654 1_655 ? 
Si2 Gd3 Gd2 126.78(18) 6_565 1_655 ? 
Si2 Gd3 Gd2 53.53(15) 7_566 1_655 ? 
Si2 Gd3 Gd2 53.88(11) 1_654 1_655 ? 
Gd2 Gd3 Gd2 178.31(4) 4_454 1_655 ? 
Zr2 Gd3 Gd2 178.31(4) 4_454 1_655 ? 
Gd2 Gd3 Gd2 110.30(2) 5_545 1_655 ? 
Zr2 Gd3 Gd2 110.30(2) 5_545 1_655 ? 
Si1 Gd3 Zr2 125.92(10) 3_554 1_655 ? 
Si1 Gd3 Zr2 126.46(15) 6 1_655 ? 
Si2 Gd3 Zr2 55.98(17) 3_654 1_655 ? 
Si2 Gd3 Zr2 126.78(18) 6_565 1_655 ? 
Si2 Gd3 Zr2 53.53(15) 7_566 1_655 ? 
Si2 Gd3 Zr2 53.88(11) 1_654 1_655 ? 
Gd2 Gd3 Zr2 178.31(4) 4_454 1_655 ? 
Zr2 Gd3 Zr2 178.31(4) 4_454 1_655 ? 
Gd2 Gd3 Zr2 110.30(2) 5_545 1_655 ? 
Zr2 Gd3 Zr2 110.30(2) 5_545 1_655 ? 
Gd2 Gd3 Zr2 0.00(5) 1_655 1_655 ? 
Si2 Si1 Zr2 65.2(2) 4_454 4_455 ? 
Si2 Si1 Gd2 65.2(2) 4_454 4_455 ? 
Zr2 Si1 Gd2 0.00(8) 4_455 4_455 ? 
Si2 Si1 Zr2 65.0(2) 4_454 2_565 ? 
Zr2 Si1 Zr2 130.2(3) 4_455 2_565 ? 
Gd2 Si1 Zr2 130.2(3) 4_455 2_565 ? 
Si2 Si1 Gd2 65.0(2) 4_454 2_565 ? 
Zr2 Si1 Gd2 130.2(3) 4_455 2_565 ? 
Gd2 Si1 Gd2 130.2(3) 4_455 2_565 ? 
Zr2 Si1 Gd2 0.00(7) 2_565 2_565 ? 
Si2 Si1 Zr2 135.8(2) 4_454 7_456 ? 
Zr2 Si1 Zr2 139.5(2) 4_455 7_456 ? 
Gd2 Si1 Zr2 139.5(2) 4_455 7_456 ? 
Zr2 Si1 Zr2 81.1(2) 2_565 7_456 ? 
Gd2 Si1 Zr2 81.1(2) 2_565 7_456 ? 
Si2 Si1 Gd2 135.8(2) 4_454 7_456 ? 
Zr2 Si1 Gd2 139.5(2) 4_455 7_456 ? 
Gd2 Si1 Gd2 139.5(2) 4_455 7_456 ? 
Zr2 Si1 Gd2 81.1(2) 2_565 7_456 ? 
Gd2 Si1 Gd2 81.1(2) 2_565 7_456 ? 
Zr2 Si1 Gd2 0.00(6) 7_456 7_456 ? 
Si2 Si1 Gd1 68.81(18) 4_454 6 ? 
Zr2 Si1 Gd1 77.2(2) 4_455 6 ? 
Gd2 Si1 Gd1 77.2(2) 4_455 6 ? 
Zr2 Si1 Gd1 85.26(16) 2_565 6 ? 
Gd2 Si1 Gd1 85.26(16) 2_565 6 ? 
Zr2 Si1 Gd1 138.0(3) 7_456 6 ? 
Gd2 Si1 Gd1 138.0(3) 7_456 6 ? 
Si2 Si1 Zr3 117.3(2) 4_454 4_455 ? 
Zr2 Si1 Zr3 141.6(2) 4_455 4_455 ? 
Gd2 Si1 Zr3 141.6(2) 4_455 4_455 ? 
Zr2 Si1 Zr3 66.73(17) 2_565 4_455 ? 
Gd2 Si1 Zr3 66.73(17) 2_565 4_455 ? 
Zr2 Si1 Zr3 68.3(2) 7_456 4_455 ? 
Gd2 Si1 Zr3 68.3(2) 7_456 4_455 ? 
Gd1 Si1 Zr3 69.76(14) 6 4_455 ? 
Si2 Si1 Gd3 117.3(2) 4_454 4_455 ? 
Zr2 Si1 Gd3 141.6(2) 4_455 4_455 ? 
Gd2 Si1 Gd3 141.6(2) 4_455 4_455 ? 
Zr2 Si1 Gd3 66.73(17) 2_565 4_455 ? 
Gd2 Si1 Gd3 66.73(17) 2_565 4_455 ? 
Zr2 Si1 Gd3 68.3(2) 7_456 4_455 ? 
Gd2 Si1 Gd3 68.3(2) 7_456 4_455 ? 
Gd1 Si1 Gd3 69.76(14) 6 4_455 ? 
Zr3 Si1 Gd3 0.00(4) 4_455 4_455 ? 
Si2 Si1 Gd1 138.0(3) 4_454 7_556 ? 
Zr2 Si1 Gd1 83.37(19) 4_455 7_556 ? 
Gd2 Si1 Gd1 83.37(19) 4_455 7_556 ? 
Zr2 Si1 Gd1 137.8(3) 2_565 7_556 ? 
Gd2 Si1 Gd1 137.8(3) 2_565 7_556 ? 
Zr2 Si1 Gd1 86.2(2) 7_456 7_556 ? 
Gd2 Si1 Gd1 86.2(2) 7_456 7_556 ? 
Gd1 Si1 Gd1 77.88(15) 6 7_556 ? 
Zr3 Si1 Gd1 71.20(15) 4_455 7_556 ? 
Gd3 Si1 Gd1 71.20(15) 4_455 7_556 ? 
Si2 Si1 Gd1 64.18(19) 4_454 4_455 ? 
Zr2 Si1 Gd1 84.4(2) 4_455 4_455 ? 
Gd2 Si1 Gd1 84.4(2) 4_455 4_455 ? 
Zr2 Si1 Gd1 74.26(13) 2_565 4_455 ? 
Gd2 Si1 Gd1 74.26(13) 2_565 4_455 ? 
Zr2 Si1 Gd1 80.56(18) 7_456 4_455 ? 
Gd2 Si1 Gd1 80.56(18) 7_456 4_455 ? 
Gd1 Si1 Gd1 133.0(2) 6 4_455 ? 
Zr3 Si1 Gd1 132.8(3) 4_455 4_455 ? 
Gd3 Si1 Gd1 132.8(3) 4_455 4_455 ? 
Gd1 Si1 Gd1 142.6(2) 7_556 4_455 ? 
Si1 Si2 Zr2 62.2(2) 3 1_556 ? 
Si1 Si2 Gd2 62.2(2) 3 1_556 ? 
Zr2 Si2 Gd2 0.00(8) 1_556 1_556 ? 
Si1 Si2 Zr2 64.4(2) 3 4_455 ? 
Zr2 Si2 Zr2 126.6(2) 1_556 4_455 ? 
Gd2 Si2 Zr2 126.6(2) 1_556 4_455 ? 
Si1 Si2 Gd2 64.4(2) 3 4_455 ? 
Zr2 Si2 Gd2 126.6(2) 1_556 4_455 ? 
Gd2 Si2 Gd2 126.6(2) 1_556 4_455 ? 
Zr2 Si2 Gd2 0.00(8) 4_455 4_455 ? 
Si1 Si2 Zr2 136.1(2) 3 7_466 ? 
Zr2 Si2 Zr2 84.3(2) 1_556 7_466 ? 
Gd2 Si2 Zr2 84.3(2) 1_556 7_466 ? 
Zr2 Si2 Zr2 139.1(2) 4_455 7_466 ? 
Gd2 Si2 Zr2 139.1(2) 4_455 7_466 ? 
Si1 Si2 Gd2 136.1(2) 3 7_466 ? 
Zr2 Si2 Gd2 84.3(2) 1_556 7_466 ? 
Gd2 Si2 Gd2 84.3(2) 1_556 7_466 ? 
Zr2 Si2 Gd2 139.1(2) 4_455 7_466 ? 
Gd2 Si2 Gd2 139.1(2) 4_455 7_466 ? 
Zr2 Si2 Gd2 0.00(7) 7_466 7_466 ? 
Si1 Si2 Gd1 67.70(19) 3 1_556 ? 
Zr2 Si2 Gd1 84.78(15) 1_556 1_556 ? 
Gd2 Si2 Gd1 84.78(15) 1_556 1_556 ? 
Zr2 Si2 Gd1 75.34(19) 4_455 1_556 ? 
Gd2 Si2 Gd1 75.34(19) 4_455 1_556 ? 
Zr2 Si2 Gd1 140.4(2) 7_466 1_556 ? 
Gd2 Si2 Gd1 140.4(2) 7_466 1_556 ? 
Si1 Si2 Zr3 116.9(2) 3 4_465 ? 
Zr2 Si2 Zr3 138.7(2) 1_556 4_465 ? 
Gd2 Si2 Zr3 138.7(2) 1_556 4_465 ? 
Zr2 Si2 Zr3 69.21(15) 4_455 4_465 ? 
Gd2 Si2 Zr3 69.21(15) 4_455 4_465 ? 
Zr2 Si2 Zr3 69.97(16) 7_466 4_465 ? 
Gd2 Si2 Zr3 69.97(16) 7_466 4_465 ? 
Gd1 Si2 Zr3 135.2(3) 1_556 4_465 ? 
Si1 Si2 Gd3 116.9(2) 3 4_465 ? 
Zr2 Si2 Gd3 138.7(2) 1_556 4_465 ? 
Gd2 Si2 Gd3 138.7(2) 1_556 4_465 ? 
Zr2 Si2 Gd3 69.21(15) 4_455 4_465 ? 
Gd2 Si2 Gd3 69.21(15) 4_455 4_465 ? 
Zr2 Si2 Gd3 69.97(16) 7_466 4_465 ? 
Gd2 Si2 Gd3 69.97(16) 7_466 4_465 ? 
Gd1 Si2 Gd3 135.2(3) 1_556 4_465 ? 
Zr3 Si2 Gd3 0.0 4_465 4_465 ? 
Si1 Si2 Zr3 117.5(2) 3 1_456 ? 
Zr2 Si2 Zr3 68.94(15) 1_556 1_456 ? 
Gd2 Si2 Zr3 68.94(15) 1_556 1_456 ? 
Zr2 Si2 Zr3 141.6(2) 4_455 1_456 ? 
Gd2 Si2 Zr3 141.6(2) 4_455 1_456 ? 
Zr2 Si2 Zr3 69.16(18) 7_466 1_456 ? 
Gd2 Si2 Zr3 69.16(18) 7_466 1_456 ? 
Gd1 Si2 Zr3 71.40(12) 1_556 1_456 ? 
Zr3 Si2 Zr3 125.6(2) 4_465 1_456 ? 
Gd3 Si2 Zr3 125.6(2) 4_465 1_456 ? 
Si1 Si2 Gd3 117.5(2) 3 1_456 ? 
Zr2 Si2 Gd3 68.94(15) 1_556 1_456 ? 
Gd2 Si2 Gd3 68.94(15) 1_556 1_456 ? 
Zr2 Si2 Gd3 141.6(2) 4_455 1_456 ? 
Gd2 Si2 Gd3 141.6(2) 4_455 1_456 ? 
Zr2 Si2 Gd3 69.16(18) 7_466 1_456 ? 
Gd2 Si2 Gd3 69.16(18) 7_466 1_456 ? 
Gd1 Si2 Gd3 71.40(12) 1_556 1_456 ? 
Zr3 Si2 Gd3 125.6(2) 4_465 1_456 ? 
Gd3 Si2 Gd3 125.6(2) 4_465 1_456 ? 
Zr3 Si2 Gd3 0.00(7) 1_456 1_456 ? 
 
_diffrn_measured_fraction_theta_max    0.984 
_diffrn_reflns_theta_full              29.05 
_diffrn_measured_fraction_theta_full   0.984 
_refine_diff_density_max    2.269 
_refine_diff_density_min   -1.903 
_refine_diff_density_rms    0.493 

 
data_pnma_Gd4.42Zr0.58Si4 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Gd4.42 Si4 Zr0.58' 
_chemical_formula_weight          860.15 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pnma 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
 
_cell_length_a                    7.4125(5) 
_cell_length_b                    14.5742(9) 
_cell_length_c                    7.6693(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      828.52(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1157 
_cell_measurement_theta_min       3.00 
_cell_measurement_theta_max       29.20 
 
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Black 
_exptl_crystal_size_max           0.138 
_exptl_crystal_size_mid           0.062 
_exptl_crystal_size_min           0.012 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.896 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1448 
_exptl_absorpt_coefficient_mu     36.056 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.0907 
_exptl_absorpt_correction_T_max   0.6521 
_exptl_absorpt_process_details    X-Red 
 
_exptl_special_details 
; 
A numerical absorption correction was based on 
the crystal shape that was originally derived from 
the optical face indexing but later optimized 
against equivalent reflections using STOE X-Shape 
software  (STOE & Cie GmbH, 2004)
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'STOE IPDSII' 
_diffrn_measurement_method        'omega scan' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8292 
_diffrn_reflns_av_R_equivalents   0.0438 
_diffrn_reflns_av_sigmaI/netI     0.0285 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          3.00 
_diffrn_reflns_theta_max          29.20 
_reflns_number_total              1157 
_reflns_number_gt                 994 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        X-Area 
_computing_cell_refinement        X-Area 
_computing_data_reduction         X-Red32 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0036P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ? 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00084(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          1157 
_refine_ls_number_parameters      49 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0275 
_refine_ls_R_factor_gt            0.0169 
_refine_ls_wR_factor_ref          0.0194 
_refine_ls_wR_factor_gt           0.0184 
_refine_ls_goodness_of_fit_ref    0.933 
_refine_ls_restrained_S_all       0.933 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Gd1 Gd 0.02430(2) 0.597381(14) 0.18062(2) 0.01004(6) Uani 1 1 d . . . 
Gd2 Gd 0.31975(2) 0.122214(15) 0.17868(2) 0.00850(7) Uani 0.817(3) 1 d P . . 
Zr2 Zr 0.31975(2) 0.122214(15) 0.17868(2) 0.00850(7) Uani 0.183(3) 1 d P . . 
Gd3 Gd 0.14934(3) 0.2500 0.51021(4) 0.00832(10) Uani 0.788(3) 2 d SP . . 
Zr3 Zr 0.14934(3) 0.2500 0.51021(4) 0.00832(10) Uani 0.212(3) 2 d SP . . 
Si1 Si 0.14842(14) 0.04006(9) 0.47038(13) 0.0146(2) Uani 1 1 d . . . 
Si2 Si 0.02407(18) 0.2500 0.10624(19) 0.0123(3) Uani 1 2 d S . . 
Si3 Si 0.26639(17) 0.2500 0.87489(18) 0.0110(3) Uani 1 2 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Gd1 Si1 3.0304(10) 8_665 ? 
Gd1 Si1 3.0824(11) 3_556 ? 
Gd1 Si3 3.0942(9) 2_564 ? 
Gd1 Si3 3.1260(9) 5_566 ? 
Gd1 Si1 3.1301(11) 7_565 ? 
Gd1 Si2 3.1490(11) 5_565 ? 
Gd1 Zr3 3.4966(3) 5_566 ? 
Gd1 Gd3 3.4966(3) 5_566 ? 
Gd1 Zr3 3.5366(3) 2_564 ? 
Gd1 Gd3 3.5366(3) 2_564 ? 
Gd1 Gd2 3.7022(3) 4_455 ? 
Gd1 Zr2 3.7022(3) 4_455 ? 
Gd2 Si1 2.8375(11) . ? 
Gd2 Si1 2.8638(13) 2_554 ? 
Gd2 Si2 2.9126(11) 6_656 ? 
Gd2 Si2 2.9293(11) . ? 
Gd2 Si1 2.9455(11) 6_656 ? 
Gd2 Si3 3.0088(11) 1_554 ? 
Gd2 Gd3 3.3954(3) . ? 
Gd2 Zr3 3.3965(3) 6_656 ? 
Gd2 Gd3 3.3965(3) 6_656 ? 
Gd2 Gd1 3.7022(3) 4 ? 
Gd2 Zr2 3.7247(5) 7_565 ? 
Gd3 Si2 2.9177(14) 6_656 ? 
Gd3 Si3 2.9283(14) . ? 
Gd3 Si3 2.9723(13) 6_557 ? 
Gd3 Si1 3.0749(13) 7_565 ? 
Gd3 Si1 3.0749(13) . ? 
Gd3 Si2 3.2344(15) . ? 
Gd3 Zr2 3.3954(3) 7_565 ? 
Gd3 Gd2 3.3954(3) 7_565 ? 
Gd3 Zr2 3.3965(3) 4_455 ? 
Gd3 Gd2 3.3965(3) 4_455 ? 
Si1 Si1 2.532(2) 5_556 ? 
Si1 Zr2 2.8638(13) 2 ? 
Si1 Gd2 2.8638(13) 2 ? 
Si1 Zr2 2.9455(11) 6_556 ? 
Si1 Gd2 2.9455(11) 6_556 ? 
Si1 Gd1 3.0304(10) 8_656 ? 
Si1 Gd1 3.0824(11) 3_546 ? 
Si1 Gd1 3.1300(11) 7_565 ? 
Si2 Si3 2.5248(18) 1_554 ? 
Si2 Zr2 2.9126(11) 4_455 ? 
Si2 Gd2 2.9126(11) 4_455 ? 
Si2 Zr2 2.9126(11) 6_556 ? 
Si2 Gd2 2.9126(11) 6_556 ? 
Si2 Zr3 2.9178(14) 6_556 ? 
Si2 Gd3 2.9178(14) 6_556 ? 
Si2 Zr2 2.9292(11) 7_565 ? 
Si2 Gd2 2.9292(11) 7_565 ? 
Si2 Gd1 3.1489(11) 5_565 ? 
Si3 Si2 2.5248(18) 1_556 ? 
Si3 Zr3 2.9722(13) 6_657 ? 
Si3 Gd3 2.9722(13) 6_657 ? 
Si3 Zr2 3.0088(11) 7_566 ? 
Si3 Gd2 3.0088(11) 7_566 ? 
Si3 Zr2 3.0089(11) 1_556 ? 
Si3 Gd2 3.0089(11) 1_556 ? 
Si3 Gd1 3.0942(9) 2_565 ? 
Si3 Gd1 3.0943(9) 8_656 ? 
Si3 Gd1 3.1259(9) 5_566 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Si1 Gd1 Si1 136.04(4) 8_665 3_556 ? 
Si1 Gd1 Si3 93.04(3) 8_665 2_564 ? 
Si1 Gd1 Si3 89.14(3) 3_556 2_564 ? 
Si1 Gd1 Si3 132.49(3) 8_665 5_566 ? 
Si1 Gd1 Si3 91.42(3) 3_556 5_566 ? 
Si3 Gd1 Si3 84.244(19) 2_564 5_566 ? 
Si1 Gd1 Si1 88.053(16) 8_665 7_565 ? 
Si1 Gd1 Si1 48.10(4) 3_556 7_565 ? 
Si3 Gd1 Si1 88.33(3) 2_564 7_565 ? 
Si3 Gd1 Si1 139.00(3) 5_566 7_565 ? 
Si1 Gd1 Si2 85.07(3) 8_665 5_565 ? 
Si1 Gd1 Si2 138.66(3) 3_556 5_565 ? 
Si3 Gd1 Si2 83.44(3) 2_564 5_565 ? 
Si3 Gd1 Si2 47.45(3) 5_566 5_565 ? 
Si1 Gd1 Si2 168.97(3) 7_565 5_565 ? 
Si1 Gd1 Zr3 146.19(2) 8_665 5_566 ? 
Si1 Gd1 Zr3 55.30(3) 3_556 5_566 ? 
Si3 Gd1 Zr3 53.19(2) 2_564 5_566 ? 
Si3 Gd1 Zr3 52.12(3) 5_566 5_566 ? 
Si1 Gd1 Zr3 91.94(2) 7_565 5_566 ? 
Si2 Gd1 Zr3 89.00(2) 5_565 5_566 ? 
Si1 Gd1 Gd3 146.19(2) 8_665 5_566 ? 
Si1 Gd1 Gd3 55.30(3) 3_556 5_566 ? 
Si3 Gd1 Gd3 53.19(2) 2_564 5_566 ? 
Si3 Gd1 Gd3 52.12(3) 5_566 5_566 ? 
Si1 Gd1 Gd3 91.94(2) 7_565 5_566 ? 
Si2 Gd1 Gd3 89.00(2) 5_565 5_566 ? 
Zr3 Gd1 Gd3 0.000(7) 5_566 5_566 ? 
Si1 Gd1 Zr3 55.19(3) 8_665 2_564 ? 
Si1 Gd1 Zr3 140.85(2) 3_556 2_564 ? 
Si3 Gd1 Zr3 51.89(3) 2_564 2_564 ? 
Si3 Gd1 Zr3 88.49(2) 5_566 2_564 ? 
Si1 Gd1 Zr3 117.63(2) 7_565 2_564 ? 
Si2 Gd1 Zr3 51.35(2) 5_565 2_564 ? 
Zr3 Gd1 Zr3 95.872(8) 5_566 2_564 ? 
Gd3 Gd1 Zr3 95.872(8) 5_566 2_564 ? 
Si1 Gd1 Gd3 55.19(3) 8_665 2_564 ? 
Si1 Gd1 Gd3 140.85(2) 3_556 2_564 ? 
Si3 Gd1 Gd3 51.89(3) 2_564 2_564 ? 
Si3 Gd1 Gd3 88.49(2) 5_566 2_564 ? 
Si1 Gd1 Gd3 117.63(2) 7_565 2_564 ? 
Si2 Gd1 Gd3 51.35(2) 5_565 2_564 ? 
Zr3 Gd1 Gd3 95.872(8) 5_566 2_564 ? 
Gd3 Gd1 Gd3 95.872(8) 5_566 2_564 ? 
Zr3 Gd1 Gd3 0.000(8) 2_564 2_564 ? 
Si1 Gd1 Gd2 104.16(3) 8_665 4_455 ? 
Si1 Gd1 Gd2 48.89(2) 3_556 4_455 ? 
Si3 Gd1 Gd2 133.35(2) 2_564 4_455 ? 
Si3 Gd1 Gd2 111.87(2) 5_566 4_455 ? 
Si1 Gd1 Gd2 50.22(2) 7_565 4_455 ? 
Si2 Gd1 Gd2 140.14(2) 5_565 4_455 ? 
Zr3 Gd1 Gd2 101.625(6) 5_566 4_455 ? 
Gd3 Gd1 Gd2 101.625(6) 5_566 4_455 ? 
Zr3 Gd1 Gd2 158.677(6) 2_564 4_455 ? 
Gd3 Gd1 Gd2 158.677(6) 2_564 4_455 ? 
Si1 Gd1 Zr2 104.16(3) 8_665 4_455 ? 
Si1 Gd1 Zr2 48.89(2) 3_556 4_455 ? 
Si3 Gd1 Zr2 133.35(2) 2_564 4_455 ? 
Si3 Gd1 Zr2 111.87(2) 5_566 4_455 ? 
Si1 Gd1 Zr2 50.22(2) 7_565 4_455 ? 
Si2 Gd1 Zr2 140.14(2) 5_565 4_455 ? 
Zr3 Gd1 Zr2 101.625(6) 5_566 4_455 ? 
Gd3 Gd1 Zr2 101.625(6) 5_566 4_455 ? 
Zr3 Gd1 Zr2 158.677(6) 2_564 4_455 ? 
Gd3 Gd1 Zr2 158.677(6) 2_564 4_455 ? 
Gd2 Gd1 Zr2 0.000(7) 4_455 4_455 ? 
Si1 Gd2 Si1 97.367(17) . 2_554 ? 
Si1 Gd2 Si2 93.21(4) . 6_656 ? 
Si1 Gd2 Si2 143.24(3) 2_554 6_656 ? 
Si1 Gd2 Si2 94.76(4) . . ? 
Si1 Gd2 Si2 118.75(3) 2_554 . ? 
Si2 Gd2 Si2 95.16(2) 6_656 . ? 
Si1 Gd2 Si1 120.31(4) . 6_656 ? 
Si1 Gd2 Si1 51.66(4) 2_554 6_656 ? 
Si2 Gd2 Si1 92.84(3) 6_656 6_656 ? 
Si2 Gd2 Si1 143.48(4) . 6_656 ? 
Si1 Gd2 Si3 144.38(3) . 1_554 ? 
Si1 Gd2 Si3 95.17(3) 2_554 1_554 ? 
Si2 Gd2 Si3 96.38(3) 6_656 1_554 ? 
Si2 Gd2 Si3 50.30(3) . 1_554 ? 
Si1 Gd2 Si3 93.43(3) 6_656 1_554 ? 
Si1 Gd2 Gd3 58.30(3) . . ? 
Si1 Gd2 Gd3 154.34(2) 2_554 . ? 
Si2 Gd2 Gd3 54.45(3) 6_656 . ? 
Si2 Gd2 Gd3 60.99(3) . . ? 
Si1 Gd2 Gd3 145.21(2) 6_656 . ? 
Si3 Gd2 Gd3 101.04(2) 1_554 . ? 
Si1 Gd2 Zr3 152.82(2) . 6_656 ? 
Si1 Gd2 Zr3 98.95(2) 2_554 6_656 ? 
Si2 Gd2 Zr3 61.11(3) 6_656 6_656 ? 
Si2 Gd2 Zr3 96.24(2) . 6_656 ? 
Si1 Gd2 Zr3 57.48(3) 6_656 6_656 ? 
Si3 Gd2 Zr3 54.89(2) 1_554 6_656 ? 
Gd3 Gd2 Zr3 106.633(8) . 6_656 ? 
Si1 Gd2 Gd3 152.82(2) . 6_656 ? 
Si1 Gd2 Gd3 98.95(2) 2_554 6_656 ? 
Si2 Gd2 Gd3 61.11(3) 6_656 6_656 ? 
Si2 Gd2 Gd3 96.24(2) . 6_656 ? 
Si1 Gd2 Gd3 57.48(3) 6_656 6_656 ? 
Si3 Gd2 Gd3 54.89(2) 1_554 6_656 ? 
Gd3 Gd2 Gd3 106.633(8) . 6_656 ? 
Zr3 Gd2 Gd3 0.000(8) 6_656 6_656 ? 
Si1 Gd2 Gd1 65.72(3) . 4 ? 
Si1 Gd2 Gd1 54.19(2) 2_554 4 ? 
Si2 Gd2 Gd1 100.062(18) 6_656 4 ? 
Si2 Gd2 Gd1 155.69(2) . 4 ? 
Si1 Gd2 Gd1 54.76(2) 6_656 4 ? 
Si3 Gd2 Gd1 144.55(2) 1_554 4 ? 
Gd3 Gd2 Gd1 114.095(7) . 4 ? 
Zr3 Gd2 Gd1 107.682(7) 6_656 4 ? 
Gd3 Gd2 Gd1 107.682(7) 6_656 4 ? 
Si1 Gd2 Zr2 114.96(3) . 7_565 ? 
Si1 Gd2 Zr2 145.67(2) 2_554 7_565 ? 
Si2 Gd2 Zr2 50.252(18) 6_656 7_565 ? 
Si2 Gd2 Zr2 50.521(18) . 7_565 ? 
Si1 Gd2 Zr2 113.99(2) 6_656 7_565 ? 
Si3 Gd2 Zr2 51.760(17) 1_554 7_565 ? 
Gd3 Gd2 Zr2 56.736(5) . 7_565 ? 
Zr3 Gd2 Zr2 56.748(5) 6_656 7_565 ? 
Gd3 Gd2 Zr2 56.748(5) 6_656 7_565 ? 
Gd1 Gd2 Zr2 149.822(4) 4 7_565 ? 
Si2 Gd3 Si3 90.59(4) 6_656 . ? 
Si2 Gd3 Si3 179.42(4) 6_656 6_557 ? 
Si3 Gd3 Si3 89.99(3) . 6_557 ? 
Si2 Gd3 Si1 88.38(2) 6_656 7_565 ? 
Si3 Gd3 Si1 95.484(19) . 7_565 ? 
Si3 Gd3 Si1 91.57(2) 6_557 7_565 ? 
Si2 Gd3 Si1 88.38(2) 6_656 . ? 
Si3 Gd3 Si1 95.483(19) . . ? 
Si3 Gd3 Si1 91.57(2) 6_557 . ? 
Si1 Gd3 Si1 168.59(4) 7_565 . ? 
Si2 Gd3 Si2 88.86(3) 6_656 . ? 
Si3 Gd3 Si2 179.45(4) . . ? 
Si3 Gd3 Si2 90.56(4) 6_557 . ? 
Si1 Gd3 Si2 84.501(19) 7_565 . ? 
Si1 Gd3 Si2 84.502(19) . . ? 
Si2 Gd3 Zr2 54.31(2) 6_656 7_565 ? 
Si3 Gd3 Zr2 127.23(2) . 7_565 ? 
Si3 Gd3 Zr2 125.26(2) 6_557 7_565 ? 
Si1 Gd3 Zr2 51.731(19) 7_565 7_565 ? 
Si1 Gd3 Zr2 118.18(2) . 7_565 ? 
Si2 Gd3 Zr2 52.373(18) . 7_565 ? 
Si2 Gd3 Gd2 54.31(2) 6_656 7_565 ? 
Si3 Gd3 Gd2 127.23(2) . 7_565 ? 
Si3 Gd3 Gd2 125.26(2) 6_557 7_565 ? 
Si1 Gd3 Gd2 51.731(19) 7_565 7_565 ? 
Si1 Gd3 Gd2 118.18(2) . 7_565 ? 
Si2 Gd3 Gd2 52.373(18) . 7_565 ? 
Zr2 Gd3 Gd2 0.000(9) 7_565 7_565 ? 
Si2 Gd3 Gd2 54.31(2) 6_656 . ? 
Si3 Gd3 Gd2 127.23(2) . . ? 
Si3 Gd3 Gd2 125.26(2) 6_557 . ? 
Si1 Gd3 Gd2 118.18(2) 7_565 . ? 
Si1 Gd3 Gd2 51.731(19) . . ? 
Si2 Gd3 Gd2 52.373(18) . . ? 
Zr2 Gd3 Gd2 66.528(9) 7_565 . ? 
Gd2 Gd3 Gd2 66.528(9) 7_565 . ? 
Si2 Gd3 Zr2 123.66(2) 6_656 4_455 ? 
Si3 Gd3 Zr2 128.35(2) . 4_455 ? 
Si3 Gd3 Zr2 55.91(2) 6_557 4_455 ? 
Si1 Gd3 Zr2 53.87(2) 7_565 4_455 ? 
Si1 Gd3 Zr2 120.11(2) . 4_455 ? 
Si2 Gd3 Zr2 52.042(18) . 4_455 ? 
Zr2 Gd3 Zr2 69.356(7) 7_565 4_455 ? 
Gd2 Gd3 Zr2 69.356(7) 7_565 4_455 ? 
Gd2 Gd3 Zr2 104.415(9) . 4_455 ? 
Si2 Gd3 Gd2 123.66(2) 6_656 4_455 ? 
Si3 Gd3 Gd2 128.35(2) . 4_455 ? 
Si3 Gd3 Gd2 55.91(2) 6_557 4_455 ? 
Si1 Gd3 Gd2 53.87(2) 7_565 4_455 ? 
Si1 Gd3 Gd2 120.11(2) . 4_455 ? 
Si2 Gd3 Gd2 52.042(18) . 4_455 ? 
Zr2 Gd3 Gd2 69.356(7) 7_565 4_455 ? 
Gd2 Gd3 Gd2 69.356(7) 7_565 4_455 ? 
Gd2 Gd3 Gd2 104.415(9) . 4_455 ? 
Zr2 Gd3 Gd2 0.000(7) 4_455 4_455 ? 
Si1 Si1 Gd2 136.47(6) 5_556 . ? 
Si1 Si1 Zr2 65.83(5) 5_556 2 ? 
Gd2 Si1 Zr2 138.71(5) . 2 ? 
Si1 Si1 Gd2 65.83(5) 5_556 2 ? 
Gd2 Si1 Gd2 138.71(5) . 2 ? 
Zr2 Si1 Gd2 0.000(8) 2 2 ? 
Si1 Si1 Zr2 62.51(5) 5_556 6_556 ? 
Gd2 Si1 Zr2 83.84(3) . 6_556 ? 
Zr2 Si1 Zr2 128.34(4) 2 6_556 ? 
Gd2 Si1 Zr2 128.34(4) 2 6_556 ? 
Si1 Si1 Gd2 62.51(5) 5_556 6_556 ? 
Gd2 Si1 Gd2 83.84(3) . 6_556 ? 
Zr2 Si1 Gd2 128.34(4) 2 6_556 ? 
Gd2 Si1 Gd2 128.34(4) 2 6_556 ? 
Zr2 Si1 Gd2 0.000(8) 6_556 6_556 ? 
Si1 Si1 Gd1 136.66(6) 5_556 8_656 ? 
Gd2 Si1 Gd1 86.84(3) . 8_656 ? 
Zr2 Si1 Gd1 82.23(3) 2 8_656 ? 
Gd2 Si1 Gd1 82.23(3) 2 8_656 ? 
Zr2 Si1 Gd1 139.17(5) 6_556 8_656 ? 
Gd2 Si1 Gd1 139.17(5) 6_556 8_656 ? 
Si1 Si1 Gd3 116.30(7) 5_556 . ? 
Gd2 Si1 Gd3 69.97(3) . . ? 
Zr2 Si1 Gd3 140.01(4) 2 . ? 
Gd2 Si1 Gd3 140.01(4) 2 . ? 
Zr2 Si1 Gd3 68.65(3) 6_556 . ? 
Gd2 Si1 Gd3 68.65(3) 6_556 . ? 
Gd1 Si1 Gd3 70.79(3) 8_656 . ? 
Si1 Si1 Gd1 66.94(4) 5_556 3_546 ? 
Gd2 Si1 Gd1 139.13(5) . 3_546 ? 
Zr2 Si1 Gd1 76.92(2) 2 3_546 ? 
Gd2 Si1 Gd1 76.92(2) 2 3_546 ? 
Zr2 Si1 Gd1 83.30(3) 6_556 3_546 ? 
Gd2 Si1 Gd1 83.30(3) 6_556 3_546 ? 
Gd1 Si1 Gd1 78.21(2) 8_656 3_546 ? 
Gd3 Si1 Gd1 69.21(3) . 3_546 ? 
Si1 Si1 Gd1 64.97(5) 5_556 7_565 ? 
Gd2 Si1 Gd1 80.90(3) . 7_565 ? 
Zr2 Si1 Gd1 83.79(3) 2 7_565 ? 
Gd2 Si1 Gd1 83.79(3) 2 7_565 ? 
Zr2 Si1 Gd1 75.02(2) 6_556 7_565 ? 
Gd2 Si1 Gd1 75.02(2) 6_556 7_565 ? 
Gd1 Si1 Gd1 142.14(4) 8_656 7_565 ? 
Gd3 Si1 Gd1 135.07(4) . 7_565 ? 
Gd1 Si1 Gd1 131.90(4) 3_546 7_565 ? 
Si3 Si2 Zr2 140.171(18) 1_554 4_455 ? 
Si3 Si2 Gd2 140.171(18) 1_554 4_455 ? 
Zr2 Si2 Gd2 0.000(5) 4_455 4_455 ? 
Si3 Si2 Zr2 140.169(18) 1_554 6_556 ? 
Zr2 Si2 Zr2 79.50(4) 4_455 6_556 ? 
Gd2 Si2 Zr2 79.50(4) 4_455 6_556 ? 
Si3 Si2 Gd2 140.169(18) 1_554 6_556 ? 
Zr2 Si2 Gd2 79.50(4) 4_455 6_556 ? 
Gd2 Si2 Gd2 79.50(4) 4_455 6_556 ? 
Zr2 Si2 Gd2 0.000(8) 6_556 6_556 ? 
Si3 Si2 Zr3 117.53(6) 1_554 6_556 ? 
Zr2 Si2 Zr3 71.23(3) 4_455 6_556 ? 
Gd2 Si2 Zr3 71.23(3) 4_455 6_556 ? 
Zr2 Si2 Zr3 71.23(3) 6_556 6_556 ? 
Gd2 Si2 Zr3 71.23(3) 6_556 6_556 ? 
Si3 Si2 Gd3 117.53(6) 1_554 6_556 ? 
Zr2 Si2 Gd3 71.23(3) 4_455 6_556 ? 
Gd2 Si2 Gd3 71.23(3) 4_455 6_556 ? 
Zr2 Si2 Gd3 71.23(3) 6_556 6_556 ? 
Gd2 Si2 Gd3 71.23(3) 6_556 6_556 ? 
Zr3 Si2 Gd3 0.000(3) 6_556 6_556 ? 
Si3 Si2 Zr2 66.48(3) 1_554 7_565 ? 
Zr2 Si2 Zr2 82.83(2) 4_455 7_565 ? 
Gd2 Si2 Zr2 82.83(2) 4_455 7_565 ? 
Zr2 Si2 Zr2 133.49(5) 6_556 7_565 ? 
Gd2 Si2 Zr2 133.49(5) 6_556 7_565 ? 
Zr3 Si2 Zr2 140.386(18) 6_556 7_565 ? 
Gd3 Si2 Zr2 140.386(18) 6_556 7_565 ? 
Si3 Si2 Gd2 66.48(3) 1_554 7_565 ? 
Zr2 Si2 Gd2 82.83(2) 4_455 7_565 ? 
Gd2 Si2 Gd2 82.83(2) 4_455 7_565 ? 
Zr2 Si2 Gd2 133.49(5) 6_556 7_565 ? 
Gd2 Si2 Gd2 133.49(5) 6_556 7_565 ? 
Zr3 Si2 Gd2 140.386(18) 6_556 7_565 ? 
Gd3 Si2 Gd2 140.386(18) 6_556 7_565 ? 
Zr2 Si2 Gd2 0.000(8) 7_565 7_565 ? 
Si3 Si2 Gd2 66.48(3) 1_554 . ? 
Zr2 Si2 Gd2 133.49(5) 4_455 . ? 
Gd2 Si2 Gd2 133.49(5) 4_455 . ? 
Zr2 Si2 Gd2 82.83(2) 6_556 . ? 
Gd2 Si2 Gd2 82.83(2) 6_556 . ? 
Zr3 Si2 Gd2 140.384(18) 6_556 . ? 
Gd3 Si2 Gd2 140.384(18) 6_556 . ? 
Zr2 Si2 Gd2 78.96(4) 7_565 . ? 
Gd2 Si2 Gd2 78.96(4) 7_565 . ? 
Si3 Si2 Gd1 65.80(3) 1_554 5_565 ? 
Zr2 Si2 Gd1 83.386(17) 4_455 5_565 ? 
Gd2 Si2 Gd1 83.386(17) 4_455 5_565 ? 
Zr2 Si2 Gd1 142.01(5) 6_556 5_565 ? 
Gd2 Si2 Gd1 142.01(5) 6_556 5_565 ? 
Zr3 Si2 Gd1 71.20(3) 6_556 5_565 ? 
Gd3 Si2 Gd1 71.20(3) 6_556 5_565 ? 
Zr2 Si2 Gd1 76.622(18) 7_565 5_565 ? 
Gd2 Si2 Gd1 76.622(18) 7_565 5_565 ? 
Gd2 Si2 Gd1 131.82(5) . 5_565 ? 
Si2 Si3 Gd3 117.41(5) 1_556 . ? 
Si2 Si3 Zr3 118.11(6) 1_556 6_657 ? 
Gd3 Si3 Zr3 124.48(5) . 6_657 ? 
Si2 Si3 Gd3 118.11(6) 1_556 6_657 ? 
Gd3 Si3 Gd3 124.48(5) . 6_657 ? 
Zr3 Si3 Gd3 0.0 6_657 6_657 ? 
Si2 Si3 Zr2 63.21(4) 1_556 7_566 ? 
Gd3 Si3 Zr2 141.125(18) . 7_566 ? 
Zr3 Si3 Zr2 69.20(3) 6_657 7_566 ? 
Gd3 Si3 Zr2 69.20(3) 6_657 7_566 ? 
Si2 Si3 Gd2 63.21(4) 1_556 7_566 ? 
Gd3 Si3 Gd2 141.125(18) . 7_566 ? 
Zr3 Si3 Gd2 69.20(3) 6_657 7_566 ? 
Gd3 Si3 Gd2 69.20(3) 6_657 7_566 ? 
Zr2 Si3 Gd2 0.000(8) 7_566 7_566 ? 
Si2 Si3 Zr2 63.21(4) 1_556 1_556 ? 
Gd3 Si3 Zr2 141.125(19) . 1_556 ? 
Zr3 Si3 Zr2 69.20(3) 6_657 1_556 ? 
Gd3 Si3 Zr2 69.20(3) 6_657 1_556 ? 
Zr2 Si3 Zr2 76.48(3) 7_566 1_556 ? 
Gd2 Si3 Zr2 76.48(3) 7_566 1_556 ? 
Si2 Si3 Gd2 63.21(4) 1_556 1_556 ? 
Gd3 Si3 Gd2 141.125(19) . 1_556 ? 
Zr3 Si3 Gd2 69.20(3) 6_657 1_556 ? 
Gd3 Si3 Gd2 69.20(3) 6_657 1_556 ? 
Zr2 Si3 Gd2 76.48(3) 7_566 1_556 ? 
Gd2 Si3 Gd2 76.48(3) 7_566 1_556 ? 
Zr2 Si3 Gd2 0.000(9) 1_556 1_556 ? 
Si2 Si3 Gd1 134.036(18) 1_556 2_565 ? 
Gd3 Si3 Gd1 71.86(3) . 2_565 ? 
Zr3 Si3 Gd1 70.36(3) 6_657 2_565 ? 
Gd3 Si3 Gd1 70.36(3) 6_657 2_565 ? 
Zr2 Si3 Gd1 82.068(16) 7_566 2_565 ? 
Gd2 Si3 Gd1 82.068(16) 7_566 2_565 ? 
Zr2 Si3 Gd1 138.75(5) 1_556 2_565 ? 
Gd2 Si3 Gd1 138.75(5) 1_556 2_565 ? 
Si2 Si3 Gd1 134.034(18) 1_556 8_656 ? 
Gd3 Si3 Gd1 71.86(3) . 8_656 ? 
Zr3 Si3 Gd1 70.36(3) 6_657 8_656 ? 
Gd3 Si3 Gd1 70.36(3) 6_657 8_656 ? 
Zr2 Si3 Gd1 138.75(5) 7_566 8_656 ? 
Gd2 Si3 Gd1 138.75(5) 7_566 8_656 ? 
Zr2 Si3 Gd1 82.067(16) 1_556 8_656 ? 
Gd2 Si3 Gd1 82.067(16) 1_556 8_656 ? 
Gd1 Si3 Gd1 91.92(4) 2_565 8_656 ? 
Si2 Si3 Gd1 66.75(3) 1_556 5_566 ? 
Gd3 Si3 Gd1 70.47(3) . 5_566 ? 
Zr3 Si3 Gd1 134.323(18) 6_657 5_566 ? 
Gd3 Si3 Gd1 134.323(18) 6_657 5_566 ? 
Zr2 Si3 Gd1 75.855(18) 7_566 5_566 ? 
Gd2 Si3 Gd1 75.855(18) 7_566 5_566 ? 
Zr2 Si3 Gd1 129.53(5) 1_556 5_566 ? 
Gd2 Si3 Gd1 129.53(5) 1_556 5_566 ? 
Gd1 Si3 Gd1 76.619(14) 2_565 5_566 ? 
Gd1 Si3 Gd1 142.33(5) 8_656 5_566 ? 
 
_diffrn_measured_fraction_theta_max    0.990 
_diffrn_reflns_theta_full              29.20 
_diffrn_measured_fraction_theta_full   0.990 
_refine_diff_density_max    0.796 
_refine_diff_density_min   -1.136 
_refine_diff_density_rms    0.229 

 
data_pnma_Gd4.67Zr0.33Si4
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Gd4.67 Si4 Zr0.33' 
_chemical_formula_weight          876.82 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pnma 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
 
_cell_length_a                    7.4492(4) 
_cell_length_b                    14.6413(9) 
_cell_length_c                    7.6985(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      839.64(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1169 
_cell_measurement_theta_min       2.78 
_cell_measurement_theta_max       29.14 
 
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Black 
_exptl_crystal_size_max           0.163 
_exptl_crystal_size_mid           0.076 
_exptl_crystal_size_min           0.019 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.936 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1472 
_exptl_absorpt_coefficient_mu     37.242 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.0608 
_exptl_absorpt_correction_T_max   0.4889 
_exptl_absorpt_process_details    X-Red 
 
_exptl_special_details 
; 
A numerical absorption correction was based on 
the crystal shape that was originally derived from 
the optical face indexing but later optimized 
against equivalent reflections using STOE X-Shape 
software  (STOE & Cie GmbH, 2004)
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'STOE IPDSII' 
_diffrn_measurement_method        'omega scan' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7642 
_diffrn_reflns_av_R_equivalents   0.0577 
_diffrn_reflns_av_sigmaI/netI     0.0360 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          2.78 
_diffrn_reflns_theta_max          29.14 
_reflns_number_total              1169 
_reflns_number_gt                 997 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        X-Area 
_computing_cell_refinement        X-Area 
_computing_data_reduction         X-Red32 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0075P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ? 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00145(5) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          1169 
_refine_ls_number_parameters      49 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0333 
_refine_ls_R_factor_gt            0.0216 
_refine_ls_wR_factor_ref          0.0288 
_refine_ls_wR_factor_gt           0.0274 
_refine_ls_goodness_of_fit_ref    0.942 
_refine_ls_restrained_S_all       0.942 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Gd1 Gd 0.02610(3) 0.597376(19) 0.18141(3) 0.00981(9) Uani 1 1 d . . . 
Gd2 Gd 0.31828(3) 0.122270(19) 0.17919(3) 0.00833(10) Uani 0.899(5) 1 d P . . 
Zr2 Zr 0.31828(3) 0.122270(19) 0.17919(3) 0.00833(10) Uani 0.101(5) 1 d P . . 
Gd3 Gd 0.14756(5) 0.2500 0.51093(5) 0.00835(14) Uani 0.880(6) 2 d SP . . 
Zr3 Zr 0.14756(5) 0.2500 0.51093(5) 0.00835(14) Uani 0.120(6) 2 d SP . . 
Si1 Si 0.1469(2) 0.03991(12) 0.47128(19) 0.0130(3) Uani 1 1 d . . . 
Si2 Si 0.0224(3) 0.2500 0.1035(3) 0.0114(4) Uani 1 2 d S . . 
Si3 Si 0.2637(3) 0.2500 0.8746(3) 0.0106(4) Uani 1 2 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Gd1 Si1 3.0851(16) 3_556 ? 
Gd1 Si3 3.1077(15) 2_564 ? 
Gd1 Si1 3.0427(16) 8_665 ? 
Gd1 Si1 3.1354(16) 7_565 ? 
Gd1 Si2 3.1520(15) 5_565 ? 
Gd1 Si3 3.1370(15) 5_566 ? 
Gd1 Zr3 3.5038(4) 5_566 ? 
Gd1 Gd3 3.5038(4) 5_566 ? 
Gd1 Zr3 3.5533(4) 2_564 ? 
Gd1 Gd3 3.5533(4) 2_564 ? 
Gd1 Gd2 3.7270(4) 4_455 ? 
Gd1 Zr2 3.7270(4) 4_455 ? 
Gd2 Si1 2.8754(17) 2_554 ? 
Gd2 Si1 2.8531(15) . ? 
Gd2 Si2 2.9486(17) . ? 
Gd2 Si2 2.9340(16) 6_656 ? 
Gd2 Si3 3.0266(17) 1_554 ? 
Gd2 Si1 2.9645(17) 6_656 ? 
Gd2 Gd3 3.4113(4) . ? 
Gd2 Zr3 3.4141(5) 6_656 ? 
Gd2 Gd3 3.4141(5) 6_656 ? 
Gd2 Gd1 3.7270(4) 4 ? 
Gd2 Gd2 3.7402(6) 7_565 ? 
Gd3 Si3 2.992(2) 6_557 ? 
Gd3 Si2 2.928(2) 6_656 ? 
Gd3 Si3 2.931(2) . ? 
Gd3 Si1 3.0911(17) 7_565 ? 
Gd3 Si1 3.0911(17) . ? 
Gd3 Si2 3.272(2) . ? 
Gd3 Zr2 3.4113(4) 7_565 ? 
Gd3 Gd2 3.4113(4) 7_565 ? 
Gd3 Zr2 3.4141(4) 4_455 ? 
Gd3 Gd2 3.4141(4) 4_455 ? 
Si1 Si1 2.520(3) 5_556 ? 
Si1 Zr2 2.8754(17) 2 ? 
Si1 Gd2 2.8754(17) 2 ? 
Si1 Gd1 3.0851(16) 3_546 ? 
Si1 Zr2 2.9645(17) 6_556 ? 
Si1 Gd2 2.9645(17) 6_556 ? 
Si1 Gd1 3.0427(16) 8_656 ? 
Si1 Gd1 3.1354(16) 7_565 ? 
Si2 Si3 2.517(3) 1_554 ? 
Si2 Zr3 2.928(2) 6_556 ? 
Si2 Gd3 2.928(2) 6_556 ? 
Si2 Zr2 2.9486(17) 7_565 ? 
Si2 Gd2 2.9486(17) 7_565 ? 
Si2 Zr2 2.9340(16) 4_455 ? 
Si2 Gd2 2.9340(16) 4_455 ? 
Si2 Gd2 2.9340(16) 6_556 ? 
Si2 Zr2 2.9340(16) 6_556 ? 
Si2 Gd1 3.1520(15) 5_565 ? 
Si3 Si2 2.517(3) 1_556 ? 
Si3 Zr3 2.992(2) 6_657 ? 
Si3 Gd3 2.992(2) 6_657 ? 
Si3 Zr2 3.0265(17) 7_566 ? 
Si3 Gd2 3.0265(17) 7_566 ? 
Si3 Zr2 3.0265(17) 1_556 ? 
Si3 Gd2 3.0265(17) 1_556 ? 
Si3 Gd1 3.1076(15) 2_565 ? 
Si3 Gd1 3.1077(15) 8_656 ? 
Si3 Gd1 3.1370(15) 5_566 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Si1 Gd1 Si3 89.52(5) 3_556 2_564 ? 
Si1 Gd1 Si1 136.04(5) 3_556 8_665 ? 
Si3 Gd1 Si1 92.87(5) 2_564 8_665 ? 
Si1 Gd1 Si1 47.79(5) 3_556 7_565 ? 
Si3 Gd1 Si1 88.61(4) 2_564 7_565 ? 
Si1 Gd1 Si1 88.36(2) 8_665 7_565 ? 
Si1 Gd1 Si2 138.46(5) 3_556 5_565 ? 
Si3 Gd1 Si2 83.17(4) 2_564 5_565 ? 
Si1 Gd1 Si2 85.29(5) 8_665 5_565 ? 
Si1 Gd1 Si2 169.33(5) 7_565 5_565 ? 
Si1 Gd1 Si3 91.49(5) 3_556 5_566 ? 
Si3 Gd1 Si3 84.28(3) 2_564 5_566 ? 
Si1 Gd1 Si3 132.44(5) 8_665 5_566 ? 
Si1 Gd1 Si3 138.77(5) 7_565 5_566 ? 
Si2 Gd1 Si3 47.18(5) 5_565 5_566 ? 
Si1 Gd1 Zr3 55.52(3) 3_556 5_566 ? 
Si3 Gd1 Zr3 53.40(4) 2_564 5_566 ? 
Si1 Gd1 Zr3 146.23(3) 8_665 5_566 ? 
Si1 Gd1 Zr3 91.93(3) 7_565 5_566 ? 
Si2 Gd1 Zr3 88.62(3) 5_565 5_566 ? 
Si3 Gd1 Zr3 52.02(4) 5_566 5_566 ? 
Si1 Gd1 Gd3 55.52(3) 3_556 5_566 ? 
Si3 Gd1 Gd3 53.40(4) 2_564 5_566 ? 
Si1 Gd1 Gd3 146.23(3) 8_665 5_566 ? 
Si1 Gd1 Gd3 91.93(3) 7_565 5_566 ? 
Si2 Gd1 Gd3 88.62(3) 5_565 5_566 ? 
Si3 Gd1 Gd3 52.02(4) 5_566 5_566 ? 
Zr3 Gd1 Gd3 0.000(15) 5_566 5_566 ? 
Si1 Gd1 Zr3 141.02(3) 3_556 2_564 ? 
Si3 Gd1 Zr3 51.68(4) 2_564 2_564 ? 
Si1 Gd1 Zr3 55.24(3) 8_665 2_564 ? 
Si1 Gd1 Zr3 118.01(3) 7_565 2_564 ? 
Si2 Gd1 Zr3 51.36(4) 5_565 2_564 ? 
Si3 Gd1 Zr3 88.40(3) 5_566 2_564 ? 
Zr3 Gd1 Zr3 95.806(10) 5_566 2_564 ? 
Gd3 Gd1 Zr3 95.806(10) 5_566 2_564 ? 
Si1 Gd1 Gd3 141.02(3) 3_556 2_564 ? 
Si3 Gd1 Gd3 51.68(4) 2_564 2_564 ? 
Si1 Gd1 Gd3 55.24(3) 8_665 2_564 ? 
Si1 Gd1 Gd3 118.01(3) 7_565 2_564 ? 
Si2 Gd1 Gd3 51.36(4) 5_565 2_564 ? 
Si3 Gd1 Gd3 88.40(3) 5_566 2_564 ? 
Zr3 Gd1 Gd3 95.806(10) 5_566 2_564 ? 
Gd3 Gd1 Gd3 95.806(10) 5_566 2_564 ? 
Zr3 Gd1 Gd3 0.000(11) 2_564 2_564 ? 
Si1 Gd1 Gd2 48.82(3) 3_556 4_455 ? 
Si3 Gd1 Gd2 133.78(3) 2_564 4_455 ? 
Si1 Gd1 Gd2 104.30(3) 8_665 4_455 ? 
Si1 Gd1 Gd2 50.29(3) 7_565 4_455 ? 
Si2 Gd1 Gd2 139.86(4) 5_565 4_455 ? 
Si3 Gd1 Gd2 111.62(3) 5_566 4_455 ? 
Zr3 Gd1 Gd2 101.674(9) 5_566 4_455 ? 
Gd3 Gd1 Gd2 101.674(9) 5_566 4_455 ? 
Zr3 Gd1 Gd2 158.937(10) 2_564 4_455 ? 
Gd3 Gd1 Gd2 158.937(10) 2_564 4_455 ? 
Si1 Gd1 Zr2 48.82(3) 3_556 4_455 ? 
Si3 Gd1 Zr2 133.78(3) 2_564 4_455 ? 
Si1 Gd1 Zr2 104.30(3) 8_665 4_455 ? 
Si1 Gd1 Zr2 50.29(3) 7_565 4_455 ? 
Si2 Gd1 Zr2 139.86(4) 5_565 4_455 ? 
Si3 Gd1 Zr2 111.62(3) 5_566 4_455 ? 
Zr3 Gd1 Zr2 101.674(9) 5_566 4_455 ? 
Gd3 Gd1 Zr2 101.674(9) 5_566 4_455 ? 
Zr3 Gd1 Zr2 158.937(10) 2_564 4_455 ? 
Gd3 Gd1 Zr2 158.937(10) 2_564 4_455 ? 
Gd2 Gd1 Zr2 0.000(10) 4_455 4_455 ? 
Si1 Gd2 Si1 97.47(2) 2_554 . ? 
Si1 Gd2 Si2 118.76(5) 2_554 . ? 
Si1 Gd2 Si2 95.13(5) . . ? 
Si1 Gd2 Si2 142.85(5) 2_554 6_656 ? 
Si1 Gd2 Si2 92.98(5) . 6_656 ? 
Si2 Gd2 Si2 95.50(3) . 6_656 ? 
Si1 Gd2 Si3 95.23(4) 2_554 1_554 ? 
Si1 Gd2 Si3 144.26(5) . 1_554 ? 
Si2 Gd2 Si3 49.81(5) . 1_554 ? 
Si2 Gd2 Si3 96.74(4) 6_656 1_554 ? 
Si1 Gd2 Si1 51.10(6) 2_554 6_656 ? 
Si1 Gd2 Si1 120.37(6) . 6_656 ? 
Si2 Gd2 Si1 142.94(5) . 6_656 ? 
Si2 Gd2 Si1 93.10(5) 6_656 6_656 ? 
Si3 Gd2 Si1 93.41(5) 1_554 6_656 ? 
Si1 Gd2 Gd3 154.57(3) 2_554 . ? 
Si1 Gd2 Gd3 58.32(4) . . ? 
Si2 Gd2 Gd3 61.42(4) . . ? 
Si2 Gd2 Gd3 54.33(4) 6_656 . ? 
Si3 Gd2 Gd3 101.02(3) 1_554 . ? 
Si1 Gd2 Gd3 145.42(3) 6_656 . ? 
Si1 Gd2 Zr3 98.57(3) 2_554 6_656 ? 
Si1 Gd2 Zr3 152.98(3) . 6_656 ? 
Si2 Gd2 Zr3 96.02(3) . 6_656 ? 
Si2 Gd2 Zr3 61.51(4) 6_656 6_656 ? 
Si3 Gd2 Zr3 54.96(4) 1_554 6_656 ? 
Si1 Gd2 Zr3 57.46(3) 6_656 6_656 ? 
Gd3 Gd2 Zr3 106.768(10) . 6_656 ? 
Si1 Gd2 Gd3 98.57(3) 2_554 6_656 ? 
Si1 Gd2 Gd3 152.98(3) . 6_656 ? 
Si2 Gd2 Gd3 96.02(3) . 6_656 ? 
Si2 Gd2 Gd3 61.51(4) 6_656 6_656 ? 
Si3 Gd2 Gd3 54.96(4) 1_554 6_656 ? 
Si1 Gd2 Gd3 57.46(3) 6_656 6_656 ? 
Gd3 Gd2 Gd3 106.768(10) . 6_656 ? 
Zr3 Gd2 Gd3 0.000(15) 6_656 6_656 ? 
Si1 Gd2 Gd1 53.86(3) 2_554 4 ? 
Si1 Gd2 Gd1 66.06(4) . 4 ? 
Si2 Gd2 Gd1 156.15(3) . 4 ? 
Si2 Gd2 Gd1 99.82(3) 6_656 4 ? 
Si3 Gd2 Gd1 144.30(3) 1_554 4 ? 
Si1 Gd2 Gd1 54.45(3) 6_656 4 ? 
Gd3 Gd2 Gd1 114.350(9) . 4 ? 
Zr3 Gd2 Gd1 107.320(10) 6_656 4 ? 
Gd3 Gd2 Gd1 107.320(10) 6_656 4 ? 
Si1 Gd2 Gd2 145.67(3) 2_554 7_565 ? 
Si1 Gd2 Gd2 115.00(4) . 7_565 ? 
Si2 Gd2 Gd2 50.64(3) . 7_565 ? 
Si2 Gd2 Gd2 50.40(3) 6_656 7_565 ? 
Si3 Gd2 Gd2 51.84(3) 1_554 7_565 ? 
Si1 Gd2 Gd2 114.00(3) 6_656 7_565 ? 
Gd3 Gd2 Gd2 56.756(6) . 7_565 ? 
Zr3 Gd2 Gd2 56.785(6) 6_656 7_565 ? 
Gd3 Gd2 Gd2 56.785(6) 6_656 7_565 ? 
Gd1 Gd2 Gd2 149.642(6) 4 7_565 ? 
Si3 Gd3 Si2 179.61(6) 6_557 6_656 ? 
Si3 Gd3 Si3 90.05(4) 6_557 . ? 
Si2 Gd3 Si3 90.34(6) 6_656 . ? 
Si3 Gd3 Si1 91.58(3) 6_557 7_565 ? 
Si2 Gd3 Si1 88.38(3) 6_656 7_565 ? 
Si3 Gd3 Si1 95.44(3) . 7_565 ? 
Si3 Gd3 Si1 91.58(3) 6_557 . ? 
Si2 Gd3 Si1 88.38(3) 6_656 . ? 
Si3 Gd3 Si1 95.44(3) . . ? 
Si1 Gd3 Si1 168.66(6) 7_565 . ? 
Si3 Gd3 Si2 90.57(6) 6_557 . ? 
Si2 Gd3 Si2 89.04(4) 6_656 . ? 
Si3 Gd3 Si2 179.38(6) . . ? 
Si1 Gd3 Si2 84.54(3) 7_565 . ? 
Si1 Gd3 Si2 84.54(3) . . ? 
Si3 Gd3 Zr2 125.22(3) 6_557 7_565 ? 
Si2 Gd3 Zr2 54.49(3) 6_656 7_565 ? 
Si3 Gd3 Zr2 127.24(3) . 7_565 ? 
Si1 Gd3 Zr2 51.77(3) 7_565 7_565 ? 
Si1 Gd3 Zr2 118.18(3) . 7_565 ? 
Si2 Gd3 Zr2 52.31(3) . 7_565 ? 
Si3 Gd3 Gd2 125.22(3) 6_557 7_565 ? 
Si2 Gd3 Gd2 54.49(3) 6_656 7_565 ? 
Si3 Gd3 Gd2 127.24(3) . 7_565 ? 
Si1 Gd3 Gd2 51.77(3) 7_565 7_565 ? 
Si1 Gd3 Gd2 118.18(3) . 7_565 ? 
Si2 Gd3 Gd2 52.31(3) . 7_565 ? 
Zr2 Gd3 Gd2 0.000(12) 7_565 7_565 ? 
Si3 Gd3 Gd2 125.22(3) 6_557 . ? 
Si2 Gd3 Gd2 54.50(3) 6_656 . ? 
Si3 Gd3 Gd2 127.24(3) . . ? 
Si1 Gd3 Gd2 118.18(3) 7_565 . ? 
Si1 Gd3 Gd2 51.77(3) . . ? 
Si2 Gd3 Gd2 52.31(3) . . ? 
Zr2 Gd3 Gd2 66.488(12) 7_565 . ? 
Gd2 Gd3 Gd2 66.488(12) 7_565 . ? 
Si3 Gd3 Zr2 55.92(3) 6_557 4_455 ? 
Si2 Gd3 Zr2 123.79(3) 6_656 4_455 ? 
Si3 Gd3 Zr2 128.44(3) . 4_455 ? 
Si1 Gd3 Zr2 53.95(3) 7_565 4_455 ? 
Si1 Gd3 Zr2 120.11(3) . 4_455 ? 
Si2 Gd3 Zr2 52.00(3) . 4_455 ? 
Zr2 Gd3 Zr2 69.304(8) 7_565 4_455 ? 
Gd2 Gd3 Zr2 69.304(8) 7_565 4_455 ? 
Gd2 Gd3 Zr2 104.310(12) . 4_455 ? 
Si3 Gd3 Gd2 55.92(3) 6_557 4_455 ? 
Si2 Gd3 Gd2 123.79(3) 6_656 4_455 ? 
Si3 Gd3 Gd2 128.44(3) . 4_455 ? 
Si1 Gd3 Gd2 53.95(3) 7_565 4_455 ? 
Si1 Gd3 Gd2 120.11(3) . 4_455 ? 
Si2 Gd3 Gd2 52.00(3) . 4_455 ? 
Zr2 Gd3 Gd2 69.304(8) 7_565 4_455 ? 
Gd2 Gd3 Gd2 69.304(8) 7_565 4_455 ? 
Gd2 Gd3 Gd2 104.310(12) . 4_455 ? 
Zr2 Gd3 Gd2 0.000(6) 4_455 4_455 ? 
Si1 Si1 Zr2 66.28(7) 5_556 2 ? 
Si1 Si1 Gd2 66.28(7) 5_556 2 ? 
Zr2 Si1 Gd2 0.000(14) 2 2 ? 
Si1 Si1 Gd2 136.29(9) 5_556 . ? 
Zr2 Si1 Gd2 138.37(6) 2 . ? 
Gd2 Si1 Gd2 138.37(6) 2 . ? 
Si1 Si1 Gd1 67.15(6) 5_556 3_546 ? 
Zr2 Si1 Gd1 77.32(4) 2 3_546 ? 
Gd2 Si1 Gd1 77.32(4) 2 3_546 ? 
Gd2 Si1 Gd1 139.00(6) . 3_546 ? 
Si1 Si1 Zr2 62.62(7) 5_556 6_556 ? 
Zr2 Si1 Zr2 128.90(6) 2 6_556 ? 
Gd2 Si1 Zr2 128.90(6) 2 6_556 ? 
Gd2 Si1 Zr2 83.66(4) . 6_556 ? 
Gd1 Si1 Zr2 83.27(4) 3_546 6_556 ? 
Si1 Si1 Gd2 62.62(7) 5_556 6_556 ? 
Zr2 Si1 Gd2 128.90(6) 2 6_556 ? 
Gd2 Si1 Gd2 128.90(6) 2 6_556 ? 
Gd2 Si1 Gd2 83.66(4) . 6_556 ? 
Gd1 Si1 Gd2 83.27(4) 3_546 6_556 ? 
Zr2 Si1 Gd2 0.000(11) 6_556 6_556 ? 
Si1 Si1 Gd1 136.90(9) 5_556 8_656 ? 
Zr2 Si1 Gd1 81.97(4) 2 8_656 ? 
Gd2 Si1 Gd1 81.97(4) 2 8_656 ? 
Gd2 Si1 Gd1 86.79(4) . 8_656 ? 
Gd1 Si1 Gd1 78.36(4) 3_546 8_656 ? 
Zr2 Si1 Gd1 139.14(6) 6_556 8_656 ? 
Gd2 Si1 Gd1 139.14(6) 6_556 8_656 ? 
Si1 Si1 Gd3 116.46(10) 5_556 . ? 
Zr2 Si1 Gd3 140.06(5) 2 . ? 
Gd2 Si1 Gd3 140.06(5) 2 . ? 
Gd2 Si1 Gd3 69.91(4) . . ? 
Gd1 Si1 Gd3 69.13(4) 3_546 . ? 
Zr2 Si1 Gd3 68.60(4) 6_556 . ? 
Gd2 Si1 Gd3 68.60(4) 6_556 . ? 
Gd1 Si1 Gd3 70.80(4) 8_656 . ? 
Si1 Si1 Gd1 65.06(7) 5_556 7_565 ? 
Zr2 Si1 Gd1 83.84(4) 2 7_565 ? 
Gd2 Si1 Gd1 83.84(4) 2 7_565 ? 
Gd2 Si1 Gd1 80.70(4) . 7_565 ? 
Gd1 Si1 Gd1 132.21(5) 3_546 7_565 ? 
Zr2 Si1 Gd1 75.26(4) 6_556 7_565 ? 
Gd2 Si1 Gd1 75.26(4) 6_556 7_565 ? 
Gd1 Si1 Gd1 141.76(6) 8_656 7_565 ? 
Gd3 Si1 Gd1 135.13(5) . 7_565 ? 
Si3 Si2 Zr3 118.06(9) 1_554 6_556 ? 
Si3 Si2 Gd3 118.06(9) 1_554 6_556 ? 
Zr3 Si2 Gd3 0.000(5) 6_556 6_556 ? 
Si3 Si2 Zr2 66.70(5) 1_554 7_565 ? 
Zr3 Si2 Zr2 140.56(3) 6_556 7_565 ? 
Gd3 Si2 Zr2 140.56(3) 6_556 7_565 ? 
Si3 Si2 Gd2 66.70(5) 1_554 7_565 ? 
Zr3 Si2 Gd2 140.56(3) 6_556 7_565 ? 
Gd3 Si2 Gd2 140.56(3) 6_556 7_565 ? 
Zr2 Si2 Gd2 0.000(13) 7_565 7_565 ? 
Si3 Si2 Gd2 66.71(5) 1_554 . ? 
Zr3 Si2 Gd2 140.56(3) 6_556 . ? 
Gd3 Si2 Gd2 140.56(3) 6_556 . ? 
Zr2 Si2 Gd2 78.73(5) 7_565 . ? 
Gd2 Si2 Gd2 78.73(5) 7_565 . ? 
Si3 Si2 Zr2 140.29(3) 1_554 4_455 ? 
Zr3 Si2 Zr2 71.17(5) 6_556 4_455 ? 
Gd3 Si2 Zr2 71.17(5) 6_556 4_455 ? 
Zr2 Si2 Zr2 82.56(3) 7_565 4_455 ? 
Gd2 Si2 Zr2 82.56(3) 7_565 4_455 ? 
Gd2 Si2 Zr2 132.76(8) . 4_455 ? 
Si3 Si2 Gd2 140.29(3) 1_554 4_455 ? 
Zr3 Si2 Gd2 71.17(5) 6_556 4_455 ? 
Gd3 Si2 Gd2 71.17(5) 6_556 4_455 ? 
Zr2 Si2 Gd2 82.56(3) 7_565 4_455 ? 
Gd2 Si2 Gd2 82.56(3) 7_565 4_455 ? 
Gd2 Si2 Gd2 132.76(8) . 4_455 ? 
Zr2 Si2 Gd2 0.000(12) 4_455 4_455 ? 
Si3 Si2 Gd2 140.29(3) 1_554 6_556 ? 
Zr3 Si2 Gd2 71.17(5) 6_556 6_556 ? 
Gd3 Si2 Gd2 71.17(5) 6_556 6_556 ? 
Zr2 Si2 Gd2 132.76(8) 7_565 6_556 ? 
Gd2 Si2 Gd2 132.76(8) 7_565 6_556 ? 
Gd2 Si2 Gd2 82.56(3) . 6_556 ? 
Zr2 Si2 Gd2 79.19(5) 4_455 6_556 ? 
Gd2 Si2 Gd2 79.19(5) 4_455 6_556 ? 
Si3 Si2 Zr2 140.29(3) 1_554 6_556 ? 
Zr3 Si2 Zr2 71.17(5) 6_556 6_556 ? 
Gd3 Si2 Zr2 71.17(5) 6_556 6_556 ? 
Zr2 Si2 Zr2 132.76(8) 7_565 6_556 ? 
Gd2 Si2 Zr2 132.76(8) 7_565 6_556 ? 
Gd2 Si2 Zr2 82.56(3) . 6_556 ? 
Zr2 Si2 Zr2 79.19(5) 4_455 6_556 ? 
Gd2 Si2 Zr2 79.19(5) 4_455 6_556 ? 
Gd2 Si2 Zr2 0.000(14) 6_556 6_556 ? 
Si3 Si2 Gd1 66.09(5) 1_554 5_565 ? 
Zr3 Si2 Gd1 71.41(4) 6_556 5_565 ? 
Gd3 Si2 Gd1 71.41(4) 6_556 5_565 ? 
Zr2 Si2 Gd1 76.91(3) 7_565 5_565 ? 
Gd2 Si2 Gd1 76.91(3) 7_565 5_565 ? 
Gd2 Si2 Gd1 132.29(7) . 5_565 ? 
Zr2 Si2 Gd1 83.42(2) 4_455 5_565 ? 
Gd2 Si2 Gd1 83.42(2) 4_455 5_565 ? 
Gd2 Si2 Gd1 142.11(8) 6_556 5_565 ? 
Zr2 Si2 Gd1 142.11(8) 6_556 5_565 ? 
Si2 Si3 Zr3 118.45(9) 1_556 6_657 ? 
Si2 Si3 Gd3 118.45(9) 1_556 6_657 ? 
Zr3 Si3 Gd3 0.000(4) 6_657 6_657 ? 
Si2 Si3 Gd3 117.25(9) 1_556 . ? 
Zr3 Si3 Gd3 124.30(7) 6_657 . ? 
Gd3 Si3 Gd3 124.30(7) 6_657 . ? 
Si2 Si3 Zr2 63.49(6) 1_556 7_566 ? 
Zr3 Si3 Zr2 69.12(4) 6_657 7_566 ? 
Gd3 Si3 Zr2 69.12(4) 6_657 7_566 ? 
Gd3 Si3 Zr2 141.24(3) . 7_566 ? 
Si2 Si3 Gd2 63.49(6) 1_556 7_566 ? 
Zr3 Si3 Gd2 69.12(4) 6_657 7_566 ? 
Gd3 Si3 Gd2 69.12(4) 6_657 7_566 ? 
Gd3 Si3 Gd2 141.24(3) . 7_566 ? 
Zr2 Si3 Gd2 0.000(11) 7_566 7_566 ? 
Si2 Si3 Zr2 63.49(6) 1_556 1_556 ? 
Zr3 Si3 Zr2 69.12(4) 6_657 1_556 ? 
Gd3 Si3 Zr2 69.12(4) 6_657 1_556 ? 
Gd3 Si3 Zr2 141.24(3) . 1_556 ? 
Zr2 Si3 Zr2 76.33(5) 7_566 1_556 ? 
Gd2 Si3 Zr2 76.33(5) 7_566 1_556 ? 
Si2 Si3 Gd2 63.49(6) 1_556 1_556 ? 
Zr3 Si3 Gd2 69.12(4) 6_657 1_556 ? 
Gd3 Si3 Gd2 69.12(4) 6_657 1_556 ? 
Gd3 Si3 Gd2 141.24(3) . 1_556 ? 
Zr2 Si3 Gd2 76.33(5) 7_566 1_556 ? 
Gd2 Si3 Gd2 76.33(5) 7_566 1_556 ? 
Zr2 Si3 Gd2 0.000(12) 1_556 1_556 ? 
Si2 Si3 Gd1 134.02(3) 1_556 2_565 ? 
Zr3 Si3 Gd1 70.09(4) 6_657 2_565 ? 
Gd3 Si3 Gd1 70.09(4) 6_657 2_565 ? 
Gd3 Si3 Gd1 72.03(4) . 2_565 ? 
Zr2 Si3 Gd1 81.89(3) 7_566 2_565 ? 
Gd2 Si3 Gd1 81.89(3) 7_566 2_565 ? 
Zr2 Si3 Gd1 138.37(7) 1_556 2_565 ? 
Gd2 Si3 Gd1 138.37(7) 1_556 2_565 ? 
Si2 Si3 Gd1 134.02(3) 1_556 8_656 ? 
Zr3 Si3 Gd1 70.09(4) 6_657 8_656 ? 
Gd3 Si3 Gd1 70.09(4) 6_657 8_656 ? 
Gd3 Si3 Gd1 72.03(4) . 8_656 ? 
Zr2 Si3 Gd1 138.37(7) 7_566 8_656 ? 
Gd2 Si3 Gd1 138.37(7) 7_566 8_656 ? 
Zr2 Si3 Gd1 81.89(3) 1_556 8_656 ? 
Gd2 Si3 Gd1 81.89(3) 1_556 8_656 ? 
Gd1 Si3 Gd1 91.95(6) 2_565 8_656 ? 
Si2 Si3 Gd1 66.72(5) 1_556 5_566 ? 
Zr3 Si3 Gd1 134.28(3) 6_657 5_566 ? 
Gd3 Si3 Gd1 134.28(3) 6_657 5_566 ? 
Gd3 Si3 Gd1 70.45(4) . 5_566 ? 
Zr2 Si3 Gd1 76.04(3) 7_566 5_566 ? 
Gd2 Si3 Gd1 76.04(3) 7_566 5_566 ? 
Zr2 Si3 Gd1 129.73(7) 1_556 5_566 ? 
Gd2 Si3 Gd1 129.73(7) 1_556 5_566 ? 
Gd1 Si3 Gd1 76.63(2) 2_565 5_566 ? 
Gd1 Si3 Gd1 142.48(7) 8_656 5_566 ? 
 
_diffrn_measured_fraction_theta_max    0.990 
_diffrn_reflns_theta_full              29.14 
_diffrn_measured_fraction_theta_full   0.990 
_refine_diff_density_max    1.317 
_refine_diff_density_min   -1.568 
_refine_diff_density_rms    0.292 


