
data_compd1 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba4 Cr F4 Ga2 S6' 
_chemical_formula_weight          1009.18 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cr'  'Cr'   0.3209   0.6236 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ga'  'Ga'   0.2307   1.6083 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 '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+1/2, -y+1/2, -z+1/2' 
 '-x, y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 '-x-1/2, y-1/2, z-1/2' 
 'x, -y-1/2, z' 
 
_cell_length_a                    13.0153(11) 
_cell_length_b                    18.5286(16) 
_cell_length_c                    6.1583(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1485.1(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     2291 
_cell_measurement_theta_min       2.1984 
_cell_measurement_theta_max       27.4817 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_max           0.1000 
_exptl_crystal_size_mid           0.1000 
_exptl_crystal_size_min           0.0500 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.514 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1768 
_exptl_absorpt_coefficient_mu     15.562 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   0.230 
_exptl_absorpt_correction_T_max   0.459 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_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   Mercury70 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  14.6306 
_diffrn_standards_number          1978  
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10628 
_diffrn_reflns_av_R_equivalents   0.0399 
_diffrn_reflns_av_sigmaI/netI     0.0306 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -7 
_diffrn_reflns_limit_l_max        7 
_diffrn_reflns_theta_min          2.20 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              1753 
_reflns_number_gt                 1240 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1732 
_refine_ls_number_parameters      85 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0589 
_refine_ls_R_factor_gt            0.0376 
_refine_ls_wR_factor_ref          0.1576 
_refine_ls_wR_factor_gt           0.1363 
_refine_ls_goodness_of_fit_ref    0.996 
_refine_ls_restrained_S_all       0.996 
_refine_ls_shift/su_max           0.170 
_refine_ls_shift/su_mean          0.027 
 
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 
Ba1 Ba 0.24960(3) 0.07794(3) 0.23133(9) 0.0109(2) Uani 1 1 d . . . 
Ba2 Ba 0.49949(3) 0.07724(3) 0.74284(7) 0.0105(3) Uani 1 1 d . . . 
Ga1 Ga 0.29863(9) 0.2500 -0.1534(2) 0.0106(3) Uani 1 2 d S . . 
Ga2 Ga 0.45063(9) 0.2500 0.3488(2) 0.0110(3) Uani 1 2 d S . . 
Cr1 Cr 0.62509(14) 0.2500 0.0031(3) 0.0129(4) Uani 1 2 d S . . 
S1 S 0.52768(19) 0.34881(13) 0.2182(3) 0.0139(5) Uani 1 1 d . . . 
S2 S 0.22248(19) 0.15082(13) -0.2878(4) 0.0153(5) Uani 1 1 d . . . 
S3 S 0.2853(2) 0.2500 0.2188(4) 0.0104(6) Uani 1 2 d S . . 
S4 S 0.4639(2) 0.2500 0.7204(5) 0.0113(6) Uani 1 2 d S . . 
F1 F 0.3739(3) 0.0033(2) 0.4830(8) 0.0105(12) Uani 1 1 d . . . 
F2 F 0.1263(3) -0.0016(3) 0.4925(9) 0.0158(14) 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 
Ba1 F2 2.602(5) 2_554 ? 
Ba1 F1 2.633(4) . ? 
Ba1 F1 2.681(4) 2_554 ? 
Ba1 F2 2.708(5) . ? 
Ba1 S3 3.2227(8) . ? 
Ba1 S1 3.206(2) 3_455 ? 
Ba1 S2 3.274(2) 1_556 ? 
Ba1 S2 3.489(2) . ? 
Ba2 F1 2.622(5) 5_656 ? 
Ba2 F2 2.647(5) 2 ? 
Ba2 F1 2.667(5) . ? 
Ba2 F2 2.742(5) 6_657 ? 
Ba2 S4 3.2372(8) . ? 
Ba2 S2 3.218(3) 6_656 ? 
Ba2 S1 3.253(2) 8_566 ? 
Ba2 S1 3.528(2) 8_565 ? 
Ga1 S2 2.246(2) . ? 
Ga1 S2 2.246(2) 8_565 ? 
Ga1 S3 2.298(3) . ? 
Ga1 S4 2.287(3) 1_554 ? 
Ga2 S1 2.237(2) . ? 
Ga2 S1 2.237(2) 8_565 ? 
Ga2 S4 2.295(3) . ? 
Ga2 S3 2.296(3) . ? 
Cr1 S3 2.698(3) 6_656 ? 
Cr1 S4 2.726(4) 1_554 ? 
Cr1 S2 2.596(3) 3_554 ? 
Cr1 S2 2.596(3) 6_655 ? 
Cr1 S1 2.591(3) . ? 
Cr1 S1 2.591(3) 8_565 ? 
S1 Ba2 3.253(2) 8_564 ? 
S1 Ba1 3.206(2) 3 ? 
S1 Ba2 3.528(2) 8_565 ? 
S2 Cr1 2.596(3) 6 ? 
S2 Ba2 3.218(2) 6_556 ? 
S2 Ba1 3.274(2) 1_554 ? 
S3 Cr1 2.698(3) 6_556 ? 
S3 Ba1 3.2227(8) 8_565 ? 
S4 Ga1 2.287(3) 1_556 ? 
S4 Cr1 2.726(4) 1_556 ? 
S4 Ba2 3.2372(8) 8_565 ? 
F1 Ba2 2.622(5) 5_656 ? 
F1 Ba1 2.681(4) 2 ? 
F2 Ba1 2.602(5) 2 ? 
F2 Ba2 2.647(5) 2_554 ? 
F2 Ba2 2.742(5) 6_557 ? 
 
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 
F2 Ba1 F1 70.47(17) 2_554 . ? 
F2 Ba1 F1 75.21(14) 2_554 2_554 ? 
F1 Ba1 F1 114.16(7) . 2_554 ? 
F2 Ba1 F2 114.05(8) 2_554 . ? 
F1 Ba1 F2 74.25(14) . . ? 
F1 Ba1 F2 71.22(16) 2_554 . ? 
F2 Ba1 S3 115.76(12) 2_554 . ? 
F1 Ba1 S3 116.45(11) . . ? 
F1 Ba1 S3 128.90(11) 2_554 . ? 
F2 Ba1 S3 129.65(11) . . ? 
F2 Ba1 S1 147.55(11) 2_554 3_455 ? 
F1 Ba1 S1 135.96(11) . 3_455 ? 
F1 Ba1 S1 75.68(10) 2_554 3_455 ? 
F2 Ba1 S1 68.85(11) . 3_455 ? 
S3 Ba1 S1 73.35(7) . 3_455 ? 
F2 Ba1 S2 143.36(12) 2_554 1_556 ? 
F1 Ba1 S2 75.56(12) . 1_556 ? 
F1 Ba1 S2 133.07(11) 2_554 1_556 ? 
F2 Ba1 S2 67.88(12) . 1_556 ? 
S3 Ba1 S2 68.23(7) . 1_556 ? 
S1 Ba1 S2 68.94(6) 3_455 1_556 ? 
F2 Ba1 S2 75.83(12) 2_554 . ? 
F1 Ba1 S2 143.60(11) . . ? 
F1 Ba1 S2 68.51(11) 2_554 . ? 
F2 Ba1 S2 134.03(11) . . ? 
S3 Ba1 S2 67.03(6) . . ? 
S1 Ba1 S2 80.44(6) 3_455 . ? 
S2 Ba1 S2 131.18(8) 1_556 . ? 
F2 Ba1 Ba1 38.22(10) 2_554 2_554 ? 
F1 Ba1 Ba1 93.91(11) . 2_554 ? 
F1 Ba1 Ba1 37.01(9) 2_554 2_554 ? 
F2 Ba1 Ba1 93.57(11) . 2_554 ? 
S3 Ba1 Ba1 131.22(5) . 2_554 ? 
S1 Ba1 Ba1 111.25(5) 3_455 2_554 ? 
S2 Ba1 Ba1 160.43(5) 1_556 2_554 ? 
S2 Ba1 Ba1 66.21(4) . 2_554 ? 
F2 Ba1 Ba1 92.23(11) 2_554 2 ? 
F1 Ba1 Ba1 37.79(9) . 2 ? 
F1 Ba1 Ba1 91.93(11) 2_554 2 ? 
F2 Ba1 Ba1 36.48(10) . 2 ? 
S3 Ba1 Ba1 133.94(5) . 2 ? 
S1 Ba1 Ba1 102.77(4) 3_455 2 ? 
S2 Ba1 Ba1 67.83(4) 1_556 2 ? 
S2 Ba1 Ba1 158.99(4) . 2 ? 
Ba1 Ba1 Ba1 93.66(2) 2_554 2 ? 
F2 Ba1 Ba2 96.48(10) 2_554 2_554 ? 
F1 Ba1 Ba2 95.82(10) . 2_554 ? 
F1 Ba1 Ba2 35.75(10) 2_554 2_554 ? 
F2 Ba1 Ba2 35.51(11) . 2_554 ? 
S3 Ba1 Ba2 139.87(5) . 2_554 ? 
S1 Ba1 Ba2 66.76(5) 3_455 2_554 ? 
S2 Ba1 Ba2 100.27(4) 1_556 2_554 ? 
S2 Ba1 Ba2 101.31(4) . 2_554 ? 
Ba1 Ba1 Ba2 63.889(15) 2_554 2_554 ? 
Ba1 Ba1 Ba2 62.356(15) 2 2_554 ? 
F2 Ba1 Ba2 36.51(11) 2_554 5_656 ? 
F1 Ba1 Ba2 33.97(10) . 5_656 ? 
F1 Ba1 Ba2 95.74(9) 2_554 5_656 ? 
F2 Ba1 Ba2 93.62(10) . 5_656 ? 
S3 Ba1 Ba2 123.09(5) . 5_656 ? 
S1 Ba1 Ba2 162.11(5) 3_455 5_656 ? 
S2 Ba1 Ba2 108.68(5) 1_556 5_656 ? 
S2 Ba1 Ba2 111.41(4) . 5_656 ? 
Ba1 Ba1 Ba2 64.723(16) 2_554 5_656 ? 
Ba1 Ba1 Ba2 61.295(15) 2 5_656 ? 
Ba2 Ba1 Ba2 97.026(18) 2_554 5_656 ? 
F1 Ba2 F2 113.30(14) 5_656 2 ? 
F1 Ba2 F1 76.96(14) 5_656 . ? 
F2 Ba2 F1 72.38(16) 2 . ? 
F1 Ba2 F2 68.51(16) 5_656 6_657 ? 
F2 Ba2 F2 75.23(15) 2 6_657 ? 
F1 Ba2 F2 116.86(14) . 6_657 ? 
F1 Ba2 S4 129.04(11) 5_656 . ? 
F2 Ba2 S4 117.36(11) 2 . ? 
F1 Ba2 S4 113.26(11) . . ? 
F2 Ba2 S4 129.68(11) 6_657 . ? 
F1 Ba2 S2 73.73(11) 5_656 6_656 ? 
F2 Ba2 S2 137.05(11) 2 6_656 ? 
F1 Ba2 S2 145.29(11) . 6_656 ? 
F2 Ba2 S2 68.38(11) 6_657 6_656 ? 
S4 Ba2 S2 73.38(7) . 6_656 ? 
F1 Ba2 S1 130.25(11) 5_656 8_566 ? 
F2 Ba2 S1 76.71(12) 2 8_566 ? 
F1 Ba2 S1 145.66(11) . 8_566 ? 
F2 Ba2 S1 67.76(11) 6_657 8_566 ? 
S4 Ba2 S1 68.78(7) . 8_566 ? 
S2 Ba2 S1 69.05(6) 6_656 8_566 ? 
F1 Ba2 S1 70.73(11) 5_656 8_565 ? 
F2 Ba2 S1 143.28(11) 2 8_565 ? 
F1 Ba2 S1 73.37(11) . 8_565 ? 
F2 Ba2 S1 133.53(11) 6_657 8_565 ? 
S4 Ba2 S1 65.91(6) . 8_565 ? 
S2 Ba2 S1 79.67(6) 6_656 8_565 ? 
S1 Ba2 S1 130.45(8) 8_566 8_565 ? 
F1 Ba2 Ba2 38.87(10) 5_656 5_656 ? 
F2 Ba2 Ba2 93.19(11) 2 5_656 ? 
F1 Ba2 Ba2 38.09(9) . 5_656 ? 
F2 Ba2 Ba2 93.39(10) 6_657 5_656 ? 
S4 Ba2 Ba2 130.79(5) . 5_656 ? 
S2 Ba2 Ba2 110.62(5) 6_656 5_656 ? 
S1 Ba2 Ba2 160.22(5) 8_566 5_656 ? 
S1 Ba2 Ba2 66.84(4) 8_565 5_656 ? 
F1 Ba2 Ba2 90.58(10) 5_656 5_657 ? 
F2 Ba2 Ba2 38.39(10) 2 5_657 ? 
F1 Ba2 Ba2 95.88(10) . 5_657 ? 
F2 Ba2 Ba2 36.84(10) 6_657 5_657 ? 
S4 Ba2 Ba2 134.03(5) . 5_657 ? 
S2 Ba2 Ba2 102.55(4) 6_656 5_657 ? 
S1 Ba2 Ba2 67.32(4) 8_566 5_657 ? 
S1 Ba2 Ba2 159.94(4) 8_565 5_657 ? 
Ba2 Ba2 Ba2 94.15(2) 5_656 5_657 ? 
F1 Ba2 Ba1 94.82(10) 5_656 2 ? 
F2 Ba2 Ba1 36.45(11) 2 2 ? 
F1 Ba2 Ba1 35.97(10) . 2 ? 
F2 Ba2 Ba1 96.12(10) 6_657 2 ? 
S4 Ba2 Ba1 123.25(6) . 2 ? 
S2 Ba2 Ba1 163.13(5) 6_656 2 ? 
S1 Ba2 Ba1 112.24(5) 8_566 2 ? 
S1 Ba2 Ba1 108.69(4) 8_565 2 ? 
Ba2 Ba2 Ba1 62.087(15) 5_656 2 ? 
Ba2 Ba2 Ba1 64.509(14) 5_657 2 ? 
F1 Ba2 Ba1 34.14(10) 5_656 5_656 ? 
F2 Ba2 Ba1 95.34(10) 2 5_656 ? 
F1 Ba2 Ba1 98.17(9) . 5_656 ? 
F2 Ba2 Ba1 34.38(10) 6_657 5_656 ? 
S4 Ba2 Ba1 139.63(6) . 5_656 ? 
S2 Ba2 Ba1 66.43(5) 6_656 5_656 ? 
S1 Ba2 Ba1 99.25(4) 8_566 5_656 ? 
S1 Ba2 Ba1 102.23(4) 8_565 5_656 ? 
Ba2 Ba2 Ba1 64.366(15) 5_656 5_656 ? 
Ba2 Ba2 Ba1 61.820(15) 5_657 5_656 ? 
Ba1 Ba2 Ba1 97.095(18) 2 5_656 ? 
S2 Ga1 S2 109.80(14) . 8_565 ? 
S2 Ga1 S3 109.53(8) . . ? 
S2 Ga1 S3 109.53(8) 8_565 . ? 
S2 Ga1 S4 106.84(8) . 1_554 ? 
S2 Ga1 S4 106.84(8) 8_565 1_554 ? 
S3 Ga1 S4 114.19(12) . 1_554 ? 
S1 Ga2 S1 109.86(14) . 8_565 ? 
S1 Ga2 S4 108.95(8) . . ? 
S1 Ga2 S4 108.95(8) 8_565 . ? 
S1 Ga2 S3 107.15(8) . . ? 
S1 Ga2 S3 107.15(8) 8_565 . ? 
S4 Ga2 S3 114.72(11) . . ? 
S3 Cr1 S4 179.72(12) 6_656 1_554 ? 
S3 Cr1 S2 86.95(8) 6_656 3_554 ? 
S4 Cr1 S2 92.85(8) 1_554 3_554 ? 
S3 Cr1 S2 86.95(8) 6_656 6_655 ? 
S4 Cr1 S2 92.85(8) 1_554 6_655 ? 
S2 Cr1 S2 90.11(12) 3_554 6_655 ? 
S3 Cr1 S1 93.08(8) 6_656 . ? 
S4 Cr1 S1 87.12(8) 1_554 . ? 
S2 Cr1 S1 89.99(7) 3_554 . ? 
S2 Cr1 S1 179.90(10) 6_655 . ? 
S3 Cr1 S1 93.08(8) 6_656 8_565 ? 
S4 Cr1 S1 87.12(8) 1_554 8_565 ? 
S2 Cr1 S1 179.90(10) 3_554 8_565 ? 
S2 Cr1 S1 89.99(7) 6_655 8_565 ? 
S1 Cr1 S1 89.91(11) . 8_565 ? 
Ga2 S1 Cr1 79.91(8) . . ? 
Ga2 S1 Ba2 128.14(9) . 8_564 ? 
Cr1 S1 Ba2 83.84(7) . 8_564 ? 
Ga2 S1 Ba1 135.68(10) . 3 ? 
Cr1 S1 Ba1 84.71(7) . 3 ? 
Ba2 S1 Ba1 90.60(6) 8_564 3 ? 
Ga2 S1 Ba2 86.68(7) . 8_565 ? 
Cr1 S1 Ba2 142.50(9) . 8_565 ? 
Ba2 S1 Ba2 130.45(8) 8_564 8_565 ? 
Ba1 S1 Ba2 80.83(5) 3 8_565 ? 
Ga1 S2 Cr1 79.89(8) . 6 ? 
Ga1 S2 Ba2 135.45(10) . 6_556 ? 
Cr1 S2 Ba2 84.46(8) 6 6_556 ? 
Ga1 S2 Ba1 128.56(9) . 1_554 ? 
Cr1 S2 Ba1 83.26(7) 6 1_554 ? 
Ba2 S2 Ba1 90.02(6) 6_556 1_554 ? 
Ga1 S2 Ba1 86.23(7) . . ? 
Cr1 S2 Ba1 142.31(9) 6 . ? 
Ba2 S2 Ba1 81.28(5) 6_556 . ? 
Ba1 S2 Ba1 131.18(8) 1_554 . ? 
Ga1 S3 Ga2 106.08(12) . . ? 
Ga1 S3 Cr1 133.73(14) . 6_556 ? 
Ga2 S3 Cr1 120.19(12) . 6_556 ? 
Ga1 S3 Ba1 91.99(5) . 8_565 ? 
Ga2 S3 Ba1 97.28(5) . 8_565 ? 
Cr1 S3 Ba1 82.72(5) 6_556 8_565 ? 
Ga1 S3 Ba1 91.99(5) . . ? 
Ga2 S3 Ba1 97.28(5) . . ? 
Cr1 S3 Ba1 82.72(5) 6_556 . ? 
Ba1 S3 Ba1 163.19(11) 8_565 . ? 
Ga2 S4 Ga1 105.56(13) . 1_556 ? 
Ga2 S4 Cr1 133.99(14) . 1_556 ? 
Ga1 S4 Cr1 120.45(13) 1_556 1_556 ? 
Ga2 S4 Ba2 93.05(5) . 8_565 ? 
Ga1 S4 Ba2 96.90(5) 1_556 8_565 ? 
Cr1 S4 Ba2 82.10(5) 1_556 8_565 ? 
Ga2 S4 Ba2 93.05(5) . . ? 
Ga1 S4 Ba2 96.90(5) 1_556 . ? 
Cr1 S4 Ba2 82.10(5) 1_556 . ? 
Ba2 S4 Ba2 162.82(11) 8_565 . ? 
Ba2 F1 Ba1 111.90(18) 5_656 . ? 
Ba2 F1 Ba2 103.04(14) 5_656 . ? 
Ba1 F1 Ba2 117.36(17) . . ? 
Ba2 F1 Ba1 111.11(16) 5_656 2 ? 
Ba1 F1 Ba1 105.20(14) . 2 ? 
Ba2 F1 Ba1 108.28(17) . 2 ? 
Ba1 F2 Ba2 115.12(17) 2 2_554 ? 
Ba1 F2 Ba2 109.10(18) 2 6_557 ? 
Ba2 F2 Ba2 104.77(15) 2_554 6_557 ? 
Ba1 F2 Ba1 105.30(15) 2 . ? 
Ba2 F2 Ba1 108.04(18) 2_554 . ? 
Ba2 F2 Ba1 114.82(17) 6_557 . ? 
 
_diffrn_measured_fraction_theta_max    0.988 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.988 
_refine_diff_density_max    2.060 
_refine_diff_density_min   -1.224 
_refine_diff_density_rms    0.247  

#===end

data_compd2

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba4 F4 Ga2 Mn S6' 
_chemical_formula_weight          1012.12  
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ga'  'Ga'   0.2307   1.6083 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic? 
_symmetry_space_group_name_H-M    Cmca 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y+1/2, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x, -y, -z' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, -y+1, z+1/2' 
 '-x+1/2, y+1, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, -z' 
 'x, y-1/2, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x, y, z' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, y, -z-1/2' 
 'x+1/2, -y, z-1/2' 
 '-x+1/2, y+1/2, z' 
 
_cell_length_a                    18.834(2) 
_cell_length_b                    6.1565(8) 
_cell_length_c                    12.8039(16) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1484.6(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1586 
_cell_measurement_theta_min       3.1821 
_cell_measurement_theta_max       27.5089 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'Light red' 
_exptl_crystal_size_max           0.0800 
_exptl_crystal_size_mid           0.0800 
_exptl_crystal_size_min           0.0600 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.528 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1772.0 
_exptl_absorpt_coefficient_mu     15.686 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   0.311 
_exptl_absorpt_correction_T_max   0.390 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_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   Mercury70 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  14.6306 
_diffrn_standards_number          988 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5278 
_diffrn_reflns_av_R_equivalents   0.0401 
_diffrn_reflns_av_sigmaI/netI     0.0261 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        7 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.18 
_diffrn_reflns_theta_max          27.46 
_reflns_number_total              871 
_reflns_number_gt                 810 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.0516P)²+74.2516P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          871
_refine_ls_number_parameters      45 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0510 
_refine_ls_R_factor_gt            0.0475 
_refine_ls_wR_factor_ref          0.1185 
_refine_ls_wR_factor_gt           0.1160 
_refine_ls_goodness_of_fit_ref    1.182 
_refine_ls_restrained_S_all       1.182 
_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 
Ba1 Ba 0.32749(3) 0.26406(9) 0.37426(4) 0.0098(2) Uani 1 1 d . . . 
Ga1 Ga 0.5000 0.6446(2) 0.32636(11) 0.0125(4) Uani 1 2 d S . . 
Mn1 Mn 0.5000 1.0000 0.5000 0.0349(10) Uani 1 4 d S . . 
S1 S 0.5000 0.2710(5) 0.3430(3) 0.0135(7) Uani 1 2 d S . . 
S2 S 0.60150(16) 0.7717(4) 0.3939(2) 0.0193(6) Uani 1 1 d . . . 
F1 F 0.2479(4) 0.5000 0.5000 0.0109(16) Uani 1 2 d S . . 
F2 F 0.2500 0.0158(12) 0.2500 0.0116(16) 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 
Ba1 F1 2.636(4) . ? 
Ba1 F2 2.645(4) . ? 
Ba1 F2 2.658(4) 10_566 ? 
Ba1 F1 2.693(4) 13_556 ? 
Ba1 S2 3.264(3) 9_666 ? 
Ba1 S1 3.2738(8) . ? 
Ba1 S2 3.323(3) 12_645 ? 
Ba1 S2 3.409(3) 12_655 ? 
Ba1 S2 3.685(3) 3_645 ? 
Ba1 Mn1 3.9738(6) 1_545 ? 
Ba1 Ba1 4.2422(9) 16_545 ? 
Ba1 Ba1 4.2422(9) 16 ? 
Ga1 S2 2.239(3) . ? 
Ga1 S2 2.239(3) 12_655 ? 
Ga1 S1 2.304(4) 10_566 ? 
Ga1 S1 2.310(4) . ? 
Ga1 Mn1 3.1195(15) . ? 
Mn1 S1 2.612(4) 9_666 ? 
Mn1 S1 2.612(4) 1_565 ? 
Mn1 S2 2.734(3) 12_655 ? 
Mn1 S2 2.734(3) 4_576 ? 
Mn1 S2 2.734(3) . ? 
Mn1 S2 2.734(3) 9_676 ? 
Mn1 Ga1 3.1195(15) 9_676 ? 
Mn1 Ba1 3.9738(6) 1_565 ? 
Mn1 Ba1 3.9738(6) 4_566 ? 
Mn1 Ba1 3.9738(6) 12_665 ? 
Mn1 Ba1 3.9738(6) 9_666 ? 
S1 Ga1 2.304(4) 10_556 ? 
S1 Mn1 2.612(3) 1_545 ? 
S1 Ba1 3.2738(8) 12_655 ? 
S2 Ba1 3.264(3) 9_666 ? 
S2 Ba1 3.323(3) 12_665 ? 
S2 Ba1 3.409(3) 12_655 ? 
S2 Ba1 3.685(3) 3_655 ? 
F1 Ba1 2.636(4) 4_566 ? 
F1 Ba1 2.693(4) 13_556 ? 
F1 Ba1 2.693(4) 16 ? 
F2 Ba1 2.645(4) 7_545 ? 
F2 Ba1 2.658(4) 16_545 ? 
F2 Ba1 2.658(4) 10_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 
F1 Ba1 F2 111.84(15) . . ? 
F1 Ba1 F2 74.45(10) . 10_566 ? 
F2 Ba1 F2 70.968(15) . 10_566 ? 
F1 Ba1 F1 70.588(17) . 13_556 ? 
F2 Ba1 F1 73.73(10) . 13_556 ? 
F2 Ba1 F1 114.86(15) 10_566 13_556 ? 
F1 Ba1 S2 73.41(12) . 9_666 ? 
F2 Ba1 S2 137.24(12) . 9_666 ? 
F2 Ba1 S2 143.99(12) 10_566 9_666 ? 
F1 Ba1 S2 68.37(12) 13_556 9_666 ? 
F1 Ba1 S1 129.18(15) . . ? 
F2 Ba1 S1 118.80(8) . . ? 
F2 Ba1 S1 117.67(8) 10_566 . ? 
F1 Ba1 S1 127.17(15) 13_556 . ? 
S2 Ba1 S1 72.86(8) 9_666 . ? 
F1 Ba1 S2 133.27(5) . 12_645 ? 
F2 Ba1 S2 74.96(14) . 12_645 ? 
F2 Ba1 S2 142.97(13) 10_566 12_645 ? 
F1 Ba1 S2 67.44(12) 13_556 12_645 ? 
S2 Ba1 S2 72.83(9) 9_666 12_645 ? 
S1 Ba1 S2 67.77(8) . 12_645 ? 
F1 Ba1 S2 70.90(11) . 12_655 ? 
F2 Ba1 S2 142.23(13) . 12_655 ? 
F2 Ba1 S2 74.03(13) 10_566 12_655 ? 
F1 Ba1 S2 135.76(5) 13_556 12_655 ? 
S2 Ba1 S2 80.45(8) 9_666 12_655 ? 
S1 Ba1 S2 66.91(8) . 12_655 ? 
S2 Ba1 S2 132.30(10) 12_645 12_655 ? 
F1 Ba1 S2 140.21(5) . 3_645 ? 
F2 Ba1 S2 69.34(6) . 3_645 ? 
F2 Ba1 S2 68.54(5) 10_566 3_645 ? 
F1 Ba1 S2 139.13(5) 13_556 3_645 ? 
S2 Ba1 S2 134.41(9) 9_666 3_645 ? 
S1 Ba1 S2 61.70(8) . 3_645 ? 
S2 Ba1 S2 86.33(7) 12_645 3_645 ? 
S2 Ba1 S2 85.10(7) 12_655 3_645 ? 
F1 Ba1 Mn1 116.29(11) . 1_545 ? 
F2 Ba1 Mn1 117.29(12) . 1_545 ? 
F2 Ba1 Mn1 158.45(6) 10_566 1_545 ? 
F1 Ba1 Mn1 86.67(14) 13_556 1_545 ? 
S2 Ba1 Mn1 43.01(6) 9_666 1_545 ? 
S1 Ba1 Mn1 40.83(6) . 1_545 ? 
S2 Ba1 Mn1 42.87(6) 12_645 1_545 ? 
S2 Ba1 Mn1 91.40(5) 12_655 1_545 ? 
S2 Ba1 Mn1 94.93(4) 3_645 1_545 ? 
F1 Ba1 Ba1 90.49(12) . 16_545 ? 
F2 Ba1 Ba1 36.98(7) . 16_545 ? 
F2 Ba1 Ba1 92.60(11) 10_566 16_545 ? 
F1 Ba1 Ba1 36.78(7) 13_556 16_545 ? 
S2 Ba1 Ba1 103.47(5) 9_666 16_545 ? 
S1 Ba1 Ba1 133.81(6) . 16_545 ? 
S2 Ba1 Ba1 67.35(5) 12_645 16_545 ? 
S2 Ba1 Ba1 159.27(5) 12_655 16_545 ? 
S2 Ba1 Ba1 105.01(4) 3_645 16_545 ? 
Mn1 Ba1 Ba1 105.410(12) 1_545 16_545 ? 
F1 Ba1 Ba1 37.71(7) . 16 ? 
F2 Ba1 Ba1 92.27(11) . 16 ? 
F2 Ba1 Ba1 36.77(7) 10_566 16 ? 
F1 Ba1 Ba1 94.31(12) 13_556 16 ? 
S2 Ba1 Ba1 109.32(5) 9_666 16 ? 
S1 Ba1 Ba1 132.34(6) . 16 ? 
S2 Ba1 Ba1 159.87(5) 12_645 16 ? 
S2 Ba1 Ba1 66.71(5) 12_655 16 ? 
S2 Ba1 Ba1 103.91(4) 3_645 16 ? 
Mn1 Ba1 Ba1 149.254(10) 1_545 16 ? 
Ba1 Ba1 Ba1 93.04(2) 16_545 16 ? 
S2 Ga1 S2 117.23(17) . 12_655 ? 
S2 Ga1 S1 104.20(9) . 10_566 ? 
S2 Ga1 S1 104.20(9) 12_655 10_566 ? 
S2 Ga1 S1 108.20(9) . . ? 
S2 Ga1 S1 108.20(9) 12_655 . ? 
S1 Ga1 S1 115.04(12) 10_566 . ? 
S2 Ga1 Mn1 58.65(9) . . ? 
S2 Ga1 Mn1 58.65(9) 12_655 . ? 
S1 Ga1 Mn1 115.72(10) 10_566 . ? 
S1 Ga1 Mn1 129.24(11) . . ? 
S1 Mn1 S1 180.0 9_666 1_565 ? 
S1 Mn1 S2 93.10(8) 9_666 12_655 ? 
S1 Mn1 S2 86.90(8) 1_565 12_655 ? 
S1 Mn1 S2 86.90(8) 9_666 4_576 ? 
S1 Mn1 S2 93.10(8) 1_565 4_576 ? 
S2 Mn1 S2 180.00(9) 12_655 4_576 ? 
S1 Mn1 S2 93.10(8) 9_666 . ? 
S1 Mn1 S2 86.90(8) 1_565 . ? 
S2 Mn1 S2 88.72(11) 12_655 . ? 
S2 Mn1 S2 91.28(11) 4_576 . ? 
S1 Mn1 S2 86.90(8) 9_666 9_676 ? 
S1 Mn1 S2 93.10(8) 1_565 9_676 ? 
S2 Mn1 S2 91.28(11) 12_655 9_676 ? 
S2 Mn1 S2 88.72(11) 4_576 9_676 ? 
S2 Mn1 S2 180.0 . 9_676 ? 
S1 Mn1 Ga1 95.76(8) 9_666 . ? 
S1 Mn1 Ga1 84.24(8) 1_565 . ? 
S2 Mn1 Ga1 44.38(6) 12_655 . ? 
S2 Mn1 Ga1 135.62(6) 4_576 . ? 
S2 Mn1 Ga1 44.38(6) . . ? 
S2 Mn1 Ga1 135.62(6) 9_676 . ? 
S1 Mn1 Ga1 84.24(8) 9_666 9_676 ? 
S1 Mn1 Ga1 95.76(8) 1_565 9_676 ? 
S2 Mn1 Ga1 135.62(6) 12_655 9_676 ? 
S2 Mn1 Ga1 44.38(6) 4_576 9_676 ? 
S2 Mn1 Ga1 135.62(6) . 9_676 ? 
S2 Mn1 Ga1 44.38(6) 9_676 9_676 ? 
Ga1 Mn1 Ga1 180.0 . 9_676 ? 
S1 Mn1 Ba1 124.963(10) 9_666 1_565 ? 
S1 Mn1 Ba1 55.037(10) 1_565 1_565 ? 
S2 Mn1 Ba1 55.76(5) 12_655 1_565 ? 
S2 Mn1 Ba1 124.24(5) 4_576 1_565 ? 
S2 Mn1 Ba1 125.49(6) . 1_565 ? 
S2 Mn1 Ba1 54.51(6) 9_676 1_565 ? 
Ga1 Mn1 Ba1 89.898(18) . 1_565 ? 
Ga1 Mn1 Ba1 90.102(18) 9_676 1_565 ? 
S1 Mn1 Ba1 55.037(10) 9_666 4_566 ? 
S1 Mn1 Ba1 124.963(10) 1_565 4_566 ? 
S2 Mn1 Ba1 54.51(6) 12_655 4_566 ? 
S2 Mn1 Ba1 125.49(6) 4_576 4_566 ? 
S2 Mn1 Ba1 124.24(5) . 4_566 ? 
S2 Mn1 Ba1 55.76(5) 9_676 4_566 ? 
Ga1 Mn1 Ba1 90.102(18) . 4_566 ? 
Ga1 Mn1 Ba1 89.898(18) 9_676 4_566 ? 
Ba1 Mn1 Ba1 70.308(17) 1_565 4_566 ? 
S1 Mn1 Ba1 124.963(10) 9_666 12_665 ? 
S1 Mn1 Ba1 55.037(10) 1_565 12_665 ? 
S2 Mn1 Ba1 125.49(6) 12_655 12_665 ? 
S2 Mn1 Ba1 54.51(6) 4_576 12_665 ? 
S2 Mn1 Ba1 55.76(5) . 12_665 ? 
S2 Mn1 Ba1 124.24(5) 9_676 12_665 ? 
Ga1 Mn1 Ba1 89.898(18) . 12_665 ? 
Ga1 Mn1 Ba1 90.102(18) 9_676 12_665 ? 
Ba1 Mn1 Ba1 109.692(17) 1_565 12_665 ? 
Ba1 Mn1 Ba1 180.0 4_566 12_665 ? 
S1 Mn1 Ba1 55.037(10) 9_666 9_666 ? 
S1 Mn1 Ba1 124.963(10) 1_565 9_666 ? 
S2 Mn1 Ba1 124.24(5) 12_655 9_666 ? 
S2 Mn1 Ba1 55.76(5) 4_576 9_666 ? 
S2 Mn1 Ba1 54.51(6) . 9_666 ? 
S2 Mn1 Ba1 125.49(6) 9_676 9_666 ? 
Ga1 Mn1 Ba1 90.102(18) . 9_666 ? 
Ga1 Mn1 Ba1 89.898(18) 9_676 9_666 ? 
Ba1 Mn1 Ba1 180.0 1_565 9_666 ? 
Ba1 Mn1 Ba1 109.692(17) 4_566 9_666 ? 
Ba1 Mn1 Ba1 70.308(17) 12_665 9_666 ? 
Ga1 S1 Ga1 104.43(14) 10_556 . ? 
Ga1 S1 Mn1 120.57(14) 10_556 1_545 ? 
Ga1 S1 Mn1 135.00(15) . 1_545 ? 
Ga1 S1 Ba1 96.34(6) 10_556 . ? 
Ga1 S1 Ba1 91.39(6) . . ? 
Mn1 S1 Ba1 84.13(6) 1_545 . ? 
Ga1 S1 Ba1 96.34(6) 10_556 12_655 ? 
Ga1 S1 Ba1 91.39(6) . 12_655 ? 
Mn1 S1 Ba1 84.13(6) 1_545 12_655 ? 
Ba1 S1 Ba1 165.90(12) . 12_655 ? 
Ga1 S2 Mn1 76.98(10) . . ? 
Ga1 S2 Ba1 132.64(12) . 9_666 ? 
Mn1 S2 Ba1 82.48(8) . 9_666 ? 
Ga1 S2 Ba1 129.30(11) . 12_665 ? 
Mn1 S2 Ba1 81.38(7) . 12_665 ? 
Ba1 S2 Ba1 88.02(7) 9_666 12_665 ? 
Ga1 S2 Ba1 89.20(9) . 12_655 ? 
Mn1 S2 Ba1 141.46(10) . 12_655 ? 
Ba1 S2 Ba1 81.05(6) 9_666 12_655 ? 
Ba1 S2 Ba1 132.30(10) 12_665 12_655 ? 
Ga1 S2 Ba1 86.89(9) . 3_655 ? 
Mn1 S2 Ba1 136.34(9) . 3_655 ? 
Ba1 S2 Ba1 134.27(9) 9_666 3_655 ? 
Ba1 S2 Ba1 78.18(6) 12_665 3_655 ? 
Ba1 S2 Ba1 77.13(6) 12_655 3_655 ? 
Ba1 F1 Ba1 110.7(3) 4_566 . ? 
Ba1 F1 Ba1 105.51(2) 4_566 13_556 ? 
Ba1 F1 Ba1 109.412(18) . 13_556 ? 
Ba1 F1 Ba1 109.412(18) 4_566 16 ? 
Ba1 F1 Ba1 105.51(2) . 16 ? 
Ba1 F1 Ba1 116.3(3) 13_556 16 ? 
Ba1 F2 Ba1 109.4(3) . 7_545 ? 
Ba1 F2 Ba1 106.25(2) . 16_545 ? 
Ba1 F2 Ba1 113.20(2) 7_545 16_545 ? 
Ba1 F2 Ba1 113.20(2) . 10_556 ? 
Ba1 F2 Ba1 106.25(2) 7_545 10_556 ? 
Ba1 F2 Ba1 108.6(3) 16_545 10_556 ? 
 
_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              27.46 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    4.246 
_refine_diff_density_min   -2.219 
_refine_diff_density_rms    0.428 

#===end

data_compd3

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba4 F4 Fe Ga2 S6' 
_chemical_formula_weight          1013.03 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ga'  'Ga'   0.2307   1.6083 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 '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+1/2, -y+1/2, -z+1/2' 
 '-x, y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 '-x-1/2, y-1/2, z-1/2' 
 'x, -y-1/2, z' 
 
_cell_length_a                    12.694(8) 
_cell_length_b                    18.867(13) 
_cell_length_c                    6.116(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1464.8(17) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1111 
_cell_measurement_theta_min       3.2094 
_cell_measurement_theta_max       27.4449 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'black' 
_exptl_crystal_size_max           0.0800 
_exptl_crystal_size_mid           0.0800 
_exptl_crystal_size_min           0.0500 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.594 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1776 
_exptl_absorpt_coefficient_mu     16.026 
_exptl_absorpt_correction_type    'Multi-scan'  
_exptl_absorpt_correction_T_min   0.302 
_exptl_absorpt_correction_T_max   0.449 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_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   Mercury2 
_diffrn_measurement_method        'CCD_Profile_fitting'  
_diffrn_detector_area_resol_mean  13.6612 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10662 
_diffrn_reflns_av_R_equivalents   0.0458 
_diffrn_reflns_av_sigmaI/netI     0.0272 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -7 
_diffrn_reflns_limit_l_max        7 
_diffrn_reflns_theta_min          3.39 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              1722 
_reflns_number_gt                 1258 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1715 
_refine_ls_number_parameters      85 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0608 
_refine_ls_R_factor_gt            0.0415 
_refine_ls_wR_factor_ref          0.1537 
_refine_ls_wR_factor_gt           0.1325 
_refine_ls_goodness_of_fit_ref    0.991 
_refine_ls_restrained_S_all       0.991 
_refine_ls_shift/su_max           0.008 
_refine_ls_shift/su_mean          0.001 
 
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 
Ba1 Ba 0.25134(4) 0.07883(3) 0.23432(8) 0.0103(2) Uani 1 1 d . . . 
Ba2 Ba 0.49795(4) 0.07798(3) 0.74350(6) 0.0104(2) Uani 1 1 d . . . 
Ga1 Ga 0.29725(9) 0.2500 -0.14061(19) 0.0110(3) Uani 1 2 d S . . 
Ga2 Ga 0.45219(9) 0.2500 0.36200(19) 0.0118(3) Uani 1 2 d S . . 
Fe1 Fe 0.62473(13) 0.2500 0.0018(3) 0.0152(4) Uani 1 2 d S . . 
S1 S 0.52162(19) 0.34937(14) 0.2262(3) 0.0146(5) Uani 1 1 d . . . 
S2 S 0.2256(2) 0.15035(14) -0.2780(3) 0.0161(5) Uani 1 1 d . . . 
S3 S 0.2784(3) 0.2500 0.2353(4) 0.0106(6) Uani 1 2 d S . . 
S4 S 0.4670(2) 0.2500 0.7380(4) 0.0104(7) Uani 1 2 d S . . 
F1 F 0.3752(3) 0.0019(2) 0.4863(8) 0.0130(12) Uani 1 1 d . . . 
F2 F 0.1241(3) 0.0003(2) 0.4945(8) 0.0160(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 
Ba1 F2 2.623(5) 2_554 ? 
Ba1 F1 2.637(4) . ? 
Ba1 F1 2.684(4) 2_554 ? 
Ba1 F2 2.709(5) . ? 
Ba1 S3 3.248(8) . ? 
Ba1 S1 3.224(2) 3_455 ? 
Ba1 S2 3.290(2) 1_556 ? 
Ba1 S2 3.427(2) . ? 
Ba2 F1 2.615(5) 5_656 ? 
Ba2 F2 2.634(5) 2 ? 
Ba2 F1 2.638(5) . ? 
Ba2 F2 2.698(5) 6_657 ? 
Ba2 S4 3.269(8) . ? 
Ba2 S2 3.203(3) 6_656 ? 
Ba2 S1 3.269(2) 8_566 ? 
Ba2 S1 3.461(2) 8_565 ? 
Ga1 S2 2.251(2) . ? 
Ga1 S2 2.251(2) 8_565 ? 
Ga1 S3 2.311(3) . ? 
Ga1 S4 2.279(3) 1_554 ? 
Ga2 S1 2.232(2) . ? 
Ga2 S1 2.232(2) 8_565 ? 
Ga2 S4 2.307(3) . ? 
Ga2 S3 2.338(3) . ? 
Fe1 S3 2.528(3) 6_656 ? 
Fe1 S4 2.571(4) 1_554 ? 
Fe1 S2 2.654(3) 3_554 ? 
Fe1 S2 2.654(3) 6_655 ? 
Fe1 S1 2.667(3) . ? 
Fe1 S1 2.667(3) 8_565 ? 
S1 Ba2 3.269(2) 8_564 ?
S1 Ba1 3.224(2) 3 ? 
S1 Ba2 3.461(2) 8_565 ? 
S2 Fe1 2.654(3) 6 ? 
S2 Ba2 3.203(2) 6_556 ? 
S2 Ba1 3.290(2) 1_554 ? 
S3 Fe1 2.528(3) 6_556 ? 
S3 Ba1 3.248(8) 8_565 ? 
S4 Ga1 2.279(3) 1_556 ? 
S4 Fe1 2.571(4) 1_556 ? 
S4 Ba2 3.269(8) 8_565 ? 
F1 Ba2 2.615(5) 5_656 ? 
F1 Ba1 2.684(4) 2 ? 
F2 Ba1 2.623(5) 2 ? 
F2 Ba2 2.634(5) 2_554 ? 
F2 Ba2 2.698(5) 6_557 ? 
 
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 
F2 Ba1 F1 69.76(16) 2_554 . ? 
F2 Ba1 F1 73.85(15) 2_554 2_554 ? 
F1 Ba1 F1 112.03(9) . 2_554 ? 
F2 Ba1 F2 112.13(9) 2_554 . ? 
F1 Ba1 F2 73.22(14) . . ? 
F1 Ba1 F2 70.40(16) 2_554 . ? 
F2 Ba1 S1 145.71(11) 2_554 3_455 ? 
F1 Ba1 S1 136.62(10) . 3_455 ? 
F1 Ba1 S1 74.89(11) 2_554 3_455 ? 
F2 Ba1 S1 69.30(11) . 3_455 ? 
F2 Ba1 S3 120.20(12) 2_554 . ? 
F1 Ba1 S3 118.88(11) . . ? 
F1 Ba1 S3 128.96(11) 2_554 . ? 
F2 Ba1 S3 127.31(11) . . ? 
S1 Ba1 S3 71.21(8) 3_455 . ? 
F2 Ba1 S2 143.16(11) 2_554 1_556 ? 
F1 Ba1 S2 75.83(12) . 1_556 ? 
F1 Ba1 S2 133.29(11) 2_554 1_556 ? 
F2 Ba1 S2 68.43(12) . 1_556 ? 
S1 Ba1 S2 70.72(7) 3_455 1_556 ? 
S3 Ba1 S2 66.49(7) . 1_556 ? 
F2 Ba1 S2 76.73(12) 2_554 . ? 
F1 Ba1 S2 143.89(11) . . ? 
F1 Ba1 S2 69.49(11) 2_554 . ? 
F2 Ba1 S2 134.07(11) . . ? 
S1 Ba1 S2 79.44(6) 3_455 . ? 
S3 Ba1 S2 67.68(6) . . ? 
S2 Ba1 S2 131.14(9) 1_556 . ? 
F2 Ba1 S1 68.94(11) 2_554 8_565 ? 
F1 Ba1 S1 69.83(11) . 8_565 ? 
F1 Ba1 S1 139.25(10) 2_554 8_565 ? 
F2 Ba1 S1 139.76(10) . 8_565 ? 
S1 Ba1 S1 133.46(9) 3_455 8_565 ? 
S3 Ba1 S1 62.38(7) . 8_565 ? 
S2 Ba1 S1 87.37(6) 1_556 8_565 ? 
S2 Ba1 S1 86.10(5) . 8_565 ? 
F2 Ba1 Ba1 37.56(10) 2_554 2_554 ? 
F1 Ba1 Ba1 92.29(11) . 2_554 ? 
F1 Ba1 Ba1 36.33(10) 2_554 2_554 ? 
F2 Ba1 Ba1 92.00(11) . 2_554 ? 
S1 Ba1 Ba1 109.84(5) 3_455 2_554 ? 
S3 Ba1 Ba1 134.06(5) . 2_554 ? 
S2 Ba1 Ba1 159.23(5) 1_556 2_554 ? 
S2 Ba1 Ba1 67.57(6) . 2_554 ? 
S1 Ba1 Ba1 104.70(4) 8_565 2_554 ? 
F2 Ba1 Ba1 90.51(12) 2_554 2 ? 
F1 Ba1 Ba1 37.08(9) . 2 ? 
F1 Ba1 Ba1 90.27(11) 2_554 2 ? 
F2 Ba1 Ba1 36.16(10) . 2 ? 
S1 Ba1 Ba1 103.42(5) 3_455 2 ? 
S3 Ba1 Ba1 133.86(5) . 2 ? 
S2 Ba1 Ba1 68.61(6) 1_556 2 ? 
S2 Ba1 Ba1 158.30(4) . 2 ? 
S1 Ba1 Ba1 105.85(4) 8_565 2 ? 
Ba1 Ba1 Ba1 91.58(6) 2_554 2 ? 
F2 Ba1 Ba2 93.38(11) 2_554 2_554 ? 
F1 Ba1 Ba2 93.00(10) . 2_554 ? 
F1 Ba1 Ba2 35.16(10) 2_554 2_554 ? 
F2 Ba1 Ba2 35.24(11) . 2_554 ? 
S1 Ba1 Ba2 68.00(7) 3_455 2_554 ? 
S3 Ba1 Ba2 139.14(6) . 2_554 ? 
S2 Ba1 Ba2 101.28(5) 1_556 2_554 ? 
S2 Ba1 Ba2 102.18(5) . 2_554 ? 
S1 Ba1 Ba2 158.47(4) 8_565 2_554 ? 
Ba1 Ba1 Ba2 61.79(3) 2_554 2_554 ? 
Ba1 Ba1 Ba2 60.58(3) 2 2_554 ? 
F1 Ba2 F2 110.62(15) 5_656 2 ? 
F1 Ba2 F1 74.30(15) 5_656 . ? 
F2 Ba2 F1 72.26(16) 2 . ? 
F1 Ba2 F2 68.93(16) 5_656 6_657 ? 
F2 Ba2 F2 72.44(16) 2 6_657 ? 
F1 Ba2 F2 114.13(15) . 6_657 ? 
F1 Ba2 S2 74.08(11) 5_656 6_656 ? 
F2 Ba2 S2 136.99(11) 2 6_656 ? 
F1 Ba2 S2 143.49(10) . 6_656 ? 
F2 Ba2 S2 69.95(11) 6_657 6_656 ? 
F1 Ba2 S1 132.10(11) 5_656 8_566 ? 
F2 Ba2 S1 76.27(12) 2 8_566 ? 
F1 Ba2 S1 145.18(11) . 8_566 ? 
F2 Ba2 S1 68.72(11) 6_657 8_566 ? 
S2 Ba2 S1 71.27(7) 6_656 8_566 ? 
F1 Ba2 S4 129.84(11) 5_656 . ? 
F2 Ba2 S4 119.46(11) 2 . ? 
F1 Ba2 S4 117.57(11) . . ? 
F2 Ba2 S4 128.09(11) 6_657 . ? 
S2 Ba2 S4 71.69(8) 6_656 . ? 
S1 Ba2 S4 66.68(6) 8_566 . ? 
F1 Ba2 S1 71.55(11) 5_656 8_565 ? 
F2 Ba2 S1 143.70(11) 2 8_565 ? 
F1 Ba2 S1 73.83(11) . 8_565 ? 
F2 Ba2 S1 134.94(11) 6_657 8_565 ? 
S2 Ba2 S1 79.22(6) 6_656 8_565 ? 
S1 Ba2 S1 130.66(9) 8_566 8_565 ? 
S4 Ba2 S1 66.91(6) . 8_565 ? 
F1 Ba2 Ba2 37.34(10) 5_656 5_656 ? 
F2 Ba2 Ba2 91.61(11) 2 5_656 ? 
F1 Ba2 Ba2 36.96(10) . 5_656 ? 
F2 Ba2 Ba2 91.90(11) 6_657 5_656 ? 
S2 Ba2 Ba2 109.58(5) 6_656 5_656 ? 
S1 Ba2 Ba2 159.39(5) 8_566 5_656 ? 
S4 Ba2 Ba2 133.77(5) . 5_656 ? 
S1 Ba2 Ba2 68.10(6) 8_565 5_656 ? 
F1 Ba2 Ba2 89.44(11) 5_656 5_657 ? 
F2 Ba2 Ba2 36.73(10) 2 5_657 ? 
F1 Ba2 Ba2 94.01(11) . 5_657 ? 
F2 Ba2 Ba2 35.71(10) 6_657 5_657 ? 
S2 Ba2 Ba2 103.46(5) 6_656 5_657 ? 
S1 Ba2 Ba2 68.10(7) 8_566 5_657 ? 
S4 Ba2 Ba2 133.48(5) . 5_657 ? 
S1 Ba2 Ba2 159.48(4) 8_565 5_657 ? 
Ba2 Ba2 Ba2 92.17(6) 5_656 5_657 ? 
F1 Ba2 Ba1 92.81(11) 5_656 2 ? 
F2 Ba2 Ba1 36.40(10) 2 2 ? 
F1 Ba2 Ba1 35.86(10) . 2 ? 
F2 Ba2 Ba1 94.02(11) 6_657 2 ? 
S2 Ba2 Ba1 161.98(5) 6_656 2 ? 
S1 Ba2 Ba1 111.42(5) 8_566 2 ? 
S4 Ba2 Ba1 126.16(7) . 2 ? 
S1 Ba2 Ba1 108.78(5) 8_565 2 ? 
Ba2 Ba2 Ba1 61.31(3) 5_656 2 ? 
Ba2 Ba2 Ba1 63.33(3) 5_657 2 ? 
F1 Ba2 Ba1 144.92(10) 5_656 1_556 ? 
F2 Ba2 Ba1 34.32(10) 2 1_556 ? 
F1 Ba2 Ba1 89.34(10) . 1_556 ? 
F2 Ba2 Ba1 91.11(11) 6_657 1_556 ? 
S2 Ba2 Ba1 127.16(5) 6_656 1_556 ? 
S1 Ba2 Ba1 55.93(5) 8_566 1_556 ? 
S4 Ba2 Ba1 85.23(5) . 1_556 ? 
S1 Ba2 Ba1 133.94(5) 8_565 1_556 ? 
Ba2 Ba2 Ba1 120.26(3) 5_656 1_556 ? 
Ba2 Ba2 Ba1 60.43(3) 5_657 1_556 ? 
Ba1 Ba2 Ba1 58.96(3) 2 1_556 ? 
S2 Ga1 S2 113.25(14) . 8_565 ? 
S2 Ga1 S4 105.10(8) . 1_554 ? 
S2 Ga1 S4 105.10(8) 8_565 1_554 ? 
S2 Ga1 S3 109.23(7) . . ? 
S2 Ga1 S3 109.23(7) 8_565 . ? 
S4 Ga1 S3 114.95(11) 1_554 . ? 
S1 Ga2 S1 114.28(14) . 8_565 ? 
S1 Ga2 S4 109.80(7) . . ? 
S1 Ga2 S4 109.80(7) 8_565 . ? 
S1 Ga2 S3 104.43(8) . . ? 
S1 Ga2 S3 104.43(8) 8_565 . ? 
S4 Ga2 S3 114.03(11) . . ? 
S3 Fe1 S4 179.36(11) 6_656 1_554 ? 
S3 Fe1 S2 87.48(9) 6_656 3_554 ? 
S4 Fe1 S2 92.98(9) 1_554 3_554 ? 
S3 Fe1 S2 87.48(9) 6_656 6_655 ? 
S4 Fe1 S2 92.98(9) 1_554 6_655 ? 
S2 Fe1 S2 90.19(12) 3_554 6_655 ? 
S3 Fe1 S1 92.94(9) 6_656 . ? 
S4 Fe1 S1 86.60(8) 1_554 . ? 
S2 Fe1 S1 90.23(9) 3_554 . ? 
S2 Fe1 S1 179.42(9) 6_655 . ? 
S3 Fe1 S1 92.94(9) 6_656 8_565 ? 
S4 Fe1 S1 86.60(8) 1_554 8_565 ? 
S2 Fe1 S1 179.42(9) 3_554 8_565 ? 
S2 Fe1 S1 90.23(9) 6_655 8_565 ? 
S1 Fe1 S1 89.34(12) . 8_565 ? 
Ga2 S1 Fe1 78.16(10) . . ? 
Ga2 S1 Ba1 133.01(10) . 3 ? 
Fe1 S1 Ba1 83.69(8) . 3 ? 
Ga2 S1 Ba2 130.69(9) . 8_564 ? 
Fe1 S1 Ba2 82.82(7) . 8_564 ? 
Ba1 S1 Ba2 88.55(6) 3 8_564 ? 
Ga2 S1 Ba2 87.60(8) . 8_565 ? 
Fe1 S1 Ba2 142.32(9) . 8_565 ? 
Ba1 S1 Ba2 81.01(5) 3 8_565 ? 
Ba2 S1 Ba2 130.66(9) 8_564 8_565 ? 
Ga2 S1 Ba1 86.34(8) . 8_565 ? 
Fe1 S1 Ba1 136.18(8) . 8_565 ? 
Ba1 S1 Ba1 133.30(9) 3 8_565 ? 
Ba2 S1 Ba1 76.86(5) 8_564 8_565 ? 
Ba2 S1 Ba1 76.20(5) 8_565 8_565 ? 
Ga1 S2 Fe1 78.22(10) . 6 ? 
Ga1 S2 Ba2 134.12(10) . 6_556 ? 
Fe1 S2 Ba2 84.31(8) 6 6_556 ? 
Ga1 S2 Ba1 129.83(10) . 1_554 ? 
Fe1 S2 Ba1 82.59(7) 6 1_554 ? 
Ba2 S2 Ba1 88.54(6) 6_556 1_554 ? 
Ga1 S2 Ba1 87.08(8) . . ? 
Fe1 S2 Ba1 142.78(9) 6 . ? 
Ba2 S2 Ba1 81.84(6) 6_556 . ? 
Ba1 S2 Ba1 131.14(9) 1_554 . ? 
Ga1 S3 Ga2 103.43(13) . . ? 
Ga1 S3 Fe1 135.43(14) . 6_556 ? 
Ga2 S3 Fe1 121.14(12) . 6_556 ? 
Ga1 S3 Ba1 90.52(4) . 8_565 ? 
Ga2 S3 Ba1 95.77(6) . 8_565 ? 
Fe1 S3 Ba1 85.38(5) 6_556 8_565 ? 
Ga1 S3 Ba1 90.52(4) . . ? 
Ga2 S3 Ba1 95.77(6) . . ? 
Fe1 S3 Ba1 85.38(5) 6_556 . ? 
Ba1 S3 Ba1 167.84(12) 8_565 . ? 
Ga1 S4 Ga2 104.35(12) 1_556 . ? 
Ga1 S4 Fe1 122.12(12) 1_556 1_556 ? 
Ga2 S4 Fe1 133.53(14) . 1_556 ? 
Ga1 S4 Ba2 96.33(5) 1_556 8_565 ? 
Ga2 S4 Ba2 91.15(4) . 8_565 ? 
Fe1 S4 Ba2 84.26(5) 1_556 8_565 ? 
Ga1 S4 Ba2 96.33(5) 1_556 . ? 
Ga2 S4 Ba2 91.15(4) . . ? 
Fe1 S4 Ba2 84.26(5) 1_556 . ? 
Ba2 S4 Ba2 166.14(11) 8_565 . ? 
Ba2 F1 Ba1 111.73(17) 5_656 . ? 
Ba2 F1 Ba2 105.70(15) 5_656 . ? 
Ba1 F1 Ba2 113.65(17) . . ? 
Ba2 F1 Ba1 110.19(17) 5_656 2 ? 
Ba1 F1 Ba1 106.59(15) . 2 ? 
Ba2 F1 Ba1 108.98(17) . 2 ? 
Ba1 F2 Ba2 111.20(17) 2 2_554 ? 
Ba1 F2 Ba2 109.57(18) 2 6_557 ? 
Ba2 F2 Ba2 107.56(16) 2_554 6_557 ? 
Ba1 F2 Ba1 106.28(15) 2 . ? 
Ba2 F2 Ba1 108.36(18) 2_554 . ? 
Ba2 F2 Ba1 113.92(17) 6_557 . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.095 
_refine_diff_density_min   -2.428 
_refine_diff_density_rms    0.458 

#===end

data_compd4

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba4 F4 Mn In2 S6 ' 
_chemical_formula_weight          1102.32 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'In'  'In'  -0.7276   1.3100 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 '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+1/2, -y+1/2, -z+1/2' 
 '-x, y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 '-x-1/2, y-1/2, z-1/2' 
 'x, -y-1/2, z' 
 
_cell_length_a                    12.926(6) 
_cell_length_b                    18.910(8) 
_cell_length_c                    6.363(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1555.3(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     4583 
_cell_measurement_theta_min       2.1540 
_cell_measurement_theta_max       27.4855 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'hoar' 
_exptl_crystal_size_max           0.1000 
_exptl_crystal_size_mid           0.0800 
_exptl_crystal_size_min           0.0700
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.708 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1916 
_exptl_absorpt_coefficient_mu     14.474 
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.259 
_exptl_absorpt_correction_T_max   0.363
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_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   Saturn724+ 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  28.5714  
_diffrn_standards_number          2073 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             12325 
_diffrn_reflns_av_R_equivalents   0.0461 
_diffrn_reflns_av_sigmaI/netI     0.0308 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -7 
_diffrn_reflns_limit_l_max        8 
_diffrn_reflns_theta_min          2.15 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              1840 
_reflns_number_gt                 1357 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1840 
_refine_ls_number_parameters      85 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0619 
_refine_ls_R_factor_gt            0.0425 
_refine_ls_wR_factor_ref          0.1753 
_refine_ls_wR_factor_gt           0.1549 
_refine_ls_goodness_of_fit_ref    1.113 
_refine_ls_restrained_S_all       1.113 
_refine_ls_shift/su_max           0.046 
_refine_ls_shift/su_mean          0.009 
 
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 
Ba1 Ba 0.25027(4) 0.07463(3) 0.23900(8) 0.0132(3) Uani 1 1 d . . . 
Ba2 Ba 0.49924(4) 0.07387(3) 0.74591(7) 0.0123(3) Uani 1 1 d . . . 
In1 In 0.29467(7) 0.2500 -0.13327(15) 0.0194(3) Uani 1 2 d S . . 
In2 In 0.45469(7) 0.2500 0.36840(15) 0.0192(3) Uani 1 2 d S . . 
Mn1 Mn 0.62519(14) 0.2500 0.0014(3) 0.0254(5) Uani 1 2 d S . . 
S1 S 0.5202(2) 0.35807(15) 0.2256(4) 0.0223(6) Uani 1 1 d . . . 
S2 S 0.2279(2) 0.14215(15) -0.2803(4) 0.0254(6) Uani 1 1 d . . . 
S3 S 0.2712(3) 0.2500 0.2494(4) 0.0124(7) Uani 1 2 d S . . 
S4 S 0.4758(3) 0.2500 0.7516(5) 0.0207(8) Uani 1 2 d S . . 
F1 F 0.3753(3) 0.0024(2) 0.4852(7) 0.0140(13) Uani 1 1 d . . . 
F2 F 0.1248(3) -0.0012(2) 0.5022(8) 0.0177(15) 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 
Ba1 F2 2.609(5) 2_554 ? 
Ba1 F1 2.633(4) . ? 
Ba1 F1 2.714(4) 2_554 ? 
Ba1 F2 2.737(5) . ? 
Ba1 S3 3.3279(8) . ?
Ba1 S1 3.242(2) 3_455 ? 
Ba1 S2 3.327(2) 1_556 ? 
Ba1 S2 3.554(2) . ? 
Ba2 F1 2.622(5) 5_656 ? 
Ba2 F2 2.668(5) 2 ? 
Ba2 F1 2.673(5) . ? 
Ba2 F2 2.686(5) 6_657 ? 
Ba2 S4 3.3446(8) . ? 
Ba2 S2 3.233(3) 6_656 ? 
Ba2 S1 3.323(2) 8_566 ? 
Ba2 S1 3.563(2) 8_565 ? 
In1 S2 2.404(2) . ? 
In1 S2 2.404(2) 8_565 ? 
In1 S3 2.454(3) . ? 
In1 S4 2.453(3) 1_554 ? 
In2 S1 2.392(2) . ? 
In2 S1 2.392(2) 8_565 ? 
In2 S4 2.453(3) . ? 
In2 S3 2.490(3) . ? 
Mn1 S3 2.465(3) 6_656 ? 
Mn1 S4 2.501(4) 1_554 ? 
Mn1 S2 2.811(3) 3_554 ?
Mn1 S2 2.811(3) 6_655 ? 
Mn1 S1 2.838(3) . ? 
Mn1 S1 2.838(3) 8_565 ? 
S1 Ba2 3.323(2) 8_564 ? 
S1 Ba1 3.242(2) 3 ? 
S1 Ba2 3.563(2) 8_565 ? 
S2 Mn1 2.811(3) 6 ? 
S2 Ba2 3.233(2) 6_556 ? 
S2 Ba1 3.327(2) 1_554 ? 
S3 Mn1 2.465(3) 6_556 ? 
S3 Ba1 3.3279(8) 8_565 ? 
S4 In1 2.453(3) 1_556 ? 
S4 Mn1 2.501(4) 1_556 ? 
S4 Ba2 3.3446(8) 8_565 ? 
F1 Ba2 2.622(5) 5_656 ? 
F1 Ba1 2.714(4) 2 ? 
F2 Ba1 2.609(5) 2 ? 
F2 Ba2 2.668(5) 2_554 ? 
F2 Ba2 2.686(5) 6_557 ? 
 
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 
F2 Ba1 F1 71.80(15) 2_554 . ? 
F2 Ba1 F1 74.98(13) 2_554 2_554 ? 
F1 Ba1 F1 116.28(7) . 2_554 ? 
F2 Ba1 F2 116.19(7) 2_554 . ? 
F1 Ba1 F2 74.21(13) . . ? 
F1 Ba1 F2 74.24(14) 2_554 . ? 
F2 Ba1 S1 144.77(11) 2_554 3_455 ? 
F1 Ba1 S1 136.48(11) . 3_455 ? 
F1 Ba1 S1 72.76(11) 2_554 3_455 ? 
F2 Ba1 S1 67.64(10) . 3_455 ? 
F2 Ba1 S3 119.45(11) 2_554 . ? 
F1 Ba1 S3 117.07(11) . . ? 
F1 Ba1 S3 126.55(11) 2_554 . ? 
F2 Ba1 S3 123.91(11) . . ? 
S1 Ba1 S3 71.46(8) 3_455 . ? 
F2 Ba1 S2 142.08(12) 2_554 1_556 ? 
F1 Ba1 S2 72.85(12) . 1_556 ? 
F1 Ba1 S2 134.52(10) 2_554 1_556 ? 
F2 Ba1 S2 65.61(11) . 1_556 ? 
S1 Ba1 S2 72.89(8) 3_455 1_556 ? 
S3 Ba1 S2 66.82(7) . 1_556 ? 
F2 Ba1 S2 72.82(12) 2_554 . ? 
F1 Ba1 S2 142.14(11) . . ? 
F1 Ba1 S2 65.87(11) 2_554 . ? 
F2 Ba1 S2 135.14(11) . . ? 
S1 Ba1 S2 81.32(7) 3_455 . ? 
S3 Ba1 S2 70.56(6) . . ? 
S2 Ba1 S2 135.22(10) 1_556 . ? 
F2 Ba1 Ba1 38.36(10) 2_554 2_554 ? 
F1 Ba1 Ba1 95.86(10) . 2_554 ? 
F1 Ba1 Ba1 36.64(9) 2_554 2_554 ? 
F2 Ba1 Ba1 96.27(10) . 2_554 ? 
S1 Ba1 Ba1 108.12(6) 3_455 2_554 ? 
S3 Ba1 Ba1 132.56(5) . 2_554 ? 
S2 Ba1 Ba1 160.43(5) 1_556 2_554 ? 
S2 Ba1 Ba1 62.79(5) . 2_554 ? 
F2 Ba1 Ba1 94.57(11) 2_554 2 ? 
F1 Ba1 Ba1 37.96(9) . 2 ? 
F1 Ba1 Ba1 95.03(10) 2_554 2 ? 
F2 Ba1 Ba1 36.26(9) . 2 ? 
S1 Ba1 Ba1 101.94(5) 3_455 2 ? 
S3 Ba1 Ba1 130.29(5) . 2 ? 
S2 Ba1 Ba1 64.33(6) 1_556 2 ? 
S2 Ba1 Ba1 159.02(5) . 2 ? 
Ba1 Ba1 Ba1 96.84(4) 2_554 2 ? 
F2 Ba1 Ba2 97.08(10) 2_554 2_554 ? 
F1 Ba1 Ba2 96.67(10) . 2_554 ? 
F1 Ba1 Ba2 37.11(10) 2_554 2_554 ? 
F2 Ba1 Ba2 37.14(10) . 2_554 ? 
S1 Ba1 Ba2 64.24(6) 3_455 2_554 ? 
S3 Ba1 Ba2 135.67(6) . 2_554 ? 
S2 Ba1 Ba2 100.20(5) 1_556 2_554 ? 
S2 Ba1 Ba2 100.61(5) . 2_554 ? 
Ba1 Ba1 Ba2 64.58(2) 2_554 2_554 ? 
Ba1 Ba1 Ba2 63.60(2) 2 2_554 ? 
F2 Ba1 Ba2 36.55(10) 2_554 5_656 ? 
F1 Ba1 Ba2 35.25(10) . 5_656 ? 
F1 Ba1 Ba2 96.50(9) 2_554 5_656 ? 
F2 Ba1 Ba2 95.21(9) . 5_656 ? 
S1 Ba1 Ba2 161.48(5) 3_455 5_656 ? 
S3 Ba1 Ba2 126.22(7) . 5_656 ? 
S2 Ba1 Ba2 107.24(6) 1_556 5_656 ? 
S2 Ba1 Ba2 108.51(5) . 5_656 ? 
Ba1 Ba1 Ba2 65.37(2) 2_554 5_656 ? 
Ba1 Ba1 Ba2 63.24(2) 2 5_656 ? 
Ba2 Ba1 Ba2 98.00(4) 2_554 5_656 ? 
F1 Ba2 F2 115.53(13) 5_656 2 ? 
F1 Ba2 F1 75.20(14) 5_656 . ? 
F2 Ba2 F1 76.04(15) 2 . ? 
F1 Ba2 F2 70.75(14) 5_656 6_657 ? 
F2 Ba2 F2 74.10(14) 2 6_657 ? 
F1 Ba2 F2 117.73(13) . 6_657 ? 
F1 Ba2 S2 72.08(11) 5_656 6_656 ? 
F2 Ba2 S2 135.53(11) 2 6_656 ? 
F1 Ba2 S2 142.37(11) . 6_656 ? 
F2 Ba2 S2 67.56(11) 6_657 6_656 ? 
F1 Ba2 S1 132.66(11) 5_656 8_566 ? 
F2 Ba2 S1 71.77(12) 2 8_566 ? 
F1 Ba2 S1 144.55(11) . 8_566 ? 
F2 Ba2 S1 66.88(11) 6_657 8_566 ? 
S2 Ba2 S1 73.05(8) 6_656 8_566 ? 
F1 Ba2 S4 127.60(12) 5_656 . ? 
F2 Ba2 S4 116.86(12) 2 . ? 
F1 Ba2 S4 117.11(11) . . ? 
F2 Ba2 S4 125.06(12) 6_657 . ? 
S2 Ba2 S4 71.61(9) 6_656 . ? 
S1 Ba2 S4 67.16(7) 8_566 . ? 
F1 Ba2 S1 68.31(11) 5_656 8_565 ? 
F2 Ba2 S1 143.13(11) 2 8_565 ? 
F1 Ba2 S1 69.61(11) . 8_565 ? 
F2 Ba2 S1 134.37(11) 6_657 8_565 ? 
S2 Ba2 S1 81.32(7) 6_656 8_565 ? 
S1 Ba2 S1 135.02(9) 8_566 8_565 ? 
S4 Ba2 S1 69.95(7) . 8_565 ? 
F1 Ba2 Ba2 38.02(9) 5_656 5_656 ? 
F2 Ba2 Ba2 96.65(11) 2 5_656 ? 
F1 Ba2 Ba2 37.18(9) . 5_656 ? 
F2 Ba2 Ba2 95.18(11) 6_657 5_656 ? 
S2 Ba2 Ba2 108.19(6) 6_656 5_656 ? 
S1 Ba2 Ba2 160.49(5) 8_566 5_656 ? 
S4 Ba2 Ba2 132.20(6) . 5_656 ? 
S1 Ba2 Ba2 63.06(5) 8_565 5_656 ? 
F1 Ba2 Ba2 93.55(11) 5_656 5_657 ? 
F2 Ba2 Ba2 37.20(9) 2 5_657 ? 
F1 Ba2 Ba2 98.16(10) . 5_657 ? 
F2 Ba2 Ba2 36.90(10) 6_657 5_657 ? 
S2 Ba2 Ba2 101.86(5) 6_656 5_657 ? 
S1 Ba2 Ba2 63.76(6) 8_566 5_657 ? 
S4 Ba2 Ba2 130.04(6) . 5_657 ? 
S1 Ba2 Ba2 159.89(5) 8_565 5_657 ? 
Ba2 Ba2 Ba2 97.42(4) 5_656 5_657 ? 
F1 Ba2 Ba1 95.70(10) 5_656 2 ? 
F2 Ba2 Ba1 38.27(10) 2 2 ? 
F1 Ba2 Ba1 37.78(10) . 2 ? 
F2 Ba2 Ba1 96.59(10) 6_657 2 ? 
S2 Ba2 Ba1 162.26(6) 6_656 2 ? 
S1 Ba2 Ba1 108.99(6) 8_566 2 ? 
S4 Ba2 Ba1 125.84(8) . 2 ? 
S1 Ba2 Ba1 106.57(5) 8_565 2 ? 
Ba2 Ba2 Ba1 63.81(2) 5_656 2 ? 
Ba2 Ba2 Ba1 65.29(2) 5_657 2 ? 
F1 Ba2 Ba1 35.41(10) 5_656 5_656 ? 
F2 Ba2 Ba1 95.89(10) 2 5_656 ? 
F1 Ba2 Ba1 97.79(9) . 5_656 ? 
F2 Ba2 Ba1 35.34(10) 6_657 5_656 ? 
S2 Ba2 Ba1 64.50(6) 6_656 5_656 ? 
S1 Ba2 Ba1 99.87(5) 8_566 5_656 ? 
S4 Ba2 Ba1 136.10(8) . 5_656 ? 
S1 Ba2 Ba1 101.53(4) 8_565 5_656 ? 
Ba2 Ba2 Ba1 64.97(2) 5_656 5_656 ? 
Ba2 Ba2 Ba1 63.34(2) 5_657 5_656 ? 
Ba1 Ba2 Ba1 98.03(4) 2 5_656 ? 
S2 In1 S2 116.06(16) . 8_565 ? 
S2 In1 S4 103.08(8) . 1_554 ? 
S2 In1 S4 103.08(8) 8_565 1_554 ? 
S2 In1 S3 109.99(8) . . ? 
S2 In1 S3 109.99(8) 8_565 . ? 
S4 In1 S3 114.49(11) 1_554 . ? 
S2 In1 Mn1 58.03(8) . 6 ? 
S2 In1 Mn1 58.03(8) 8_565 6 ? 
S4 In1 Mn1 115.71(10) 1_554 6 ? 
S3 In1 Mn1 129.80(10) . 6 ? 
S1 In2 S1 117.40(16) 8_565 . ? 
S1 In2 S4 109.77(8) 8_565 . ? 
S1 In2 S4 109.77(8) . . ? 
S1 In2 S3 102.82(8) 8_565 . ? 
S1 In2 S3 102.82(8) . . ? 
S4 In2 S3 114.08(11) . . ? 
S1 In2 Mn1 58.70(8) 8_565 . ? 
S1 In2 Mn1 58.70(8) . . ? 
S4 In2 Mn1 130.29(11) . . ? 
S3 In2 Mn1 115.63(8) . . ? 
S3 Mn1 S4 179.41(13) 6_656 1_554 ? 
S3 Mn1 S2 87.72(9) 6_656 6_655 ? 
S4 Mn1 S2 92.69(10) 1_554 6_655 ? 
S3 Mn1 S2 87.72(9) 6_656 3_554 ? 
S4 Mn1 S2 92.69(10) 1_554 3_554 ? 
S2 Mn1 S2 93.03(12) 6_655 3_554 ? 
S3 Mn1 S1 92.44(9) 6_656 . ? 
S4 Mn1 S1 87.15(9) 1_554 . ? 
S2 Mn1 S1 179.53(9) 6_655 . ? 
S2 Mn1 S1 87.41(9) 3_554 . ? 
S3 Mn1 S1 92.44(9) 6_656 8_565 ? 
S4 Mn1 S1 87.15(9) 1_554 8_565 ? 
S2 Mn1 S1 87.41(9) 6_655 8_565 ? 
S2 Mn1 S1 179.53(9) 3_554 8_565 ? 
S1 Mn1 S1 92.14(12) . 8_565 ? 
S3 Mn1 In1 86.96(10) 6_656 6_655 ? 
S4 Mn1 In1 93.64(11) 1_554 6_655 ? 
S2 Mn1 In1 46.52(6) 6_655 6_655 ? 
S2 Mn1 In1 46.52(6) 3_554 6_655 ? 
S1 Mn1 In1 133.93(6) . 6_655 ? 
S1 Mn1 In1 133.93(6) 8_565 6_655 ? 
S3 Mn1 In2 93.30(10) 6_656 . ? 
S4 Mn1 In2 86.11(11) 1_554 . ? 
S2 Mn1 In2 133.48(6) 6_655 . ? 
S2 Mn1 In2 133.48(6) 3_554 . ? 
S1 Mn1 In2 46.07(6) . . ? 
S1 Mn1 In2 46.07(6) 8_565 . ? 
In1 Mn1 In2 179.75(7) 6_655 . ? 
In2 S1 Mn1 75.23(9) . . ? 
In2 S1 Ba1 129.34(10) . 3 ? 
Mn1 S1 Ba1 83.06(9) . 3 ? 
In2 S1 Ba2 130.61(10) . 8_564 ? 
Mn1 S1 Ba2 81.74(8) . 8_564 ? 
Ba1 S1 Ba2 89.24(6) 3 8_564 ? 
In2 S1 Ba2 85.90(8) . 8_565 ? 
Mn1 S1 Ba2 139.80(9) . 8_565 ? 
Ba1 S1 Ba2 82.15(6) 3 8_565 ? 
Ba2 S1 Ba2 135.02(9) 8_564 8_565 ? 
In1 S2 Mn1 75.45(9) . 6 ? 
In1 S2 Ba2 129.83(11) . 6_556 ? 
Mn1 S2 Ba2 83.78(9) 6 6_556 ? 
In1 S2 Ba1 130.71(10) . 1_554 ? 
Mn1 S2 Ba1 81.92(8) 6 1_554 ? 
Ba2 S2 Ba1 89.34(7) 6_556 1_554 ? 
In1 S2 Ba1 85.05(8) . . ? 
Mn1 S2 Ba1 139.84(10) 6 . ? 
Ba2 S2 Ba1 82.41(6) 6_556 . ? 
Ba1 S2 Ba1 135.22(10) 1_554 . ? 
In1 S3 Mn1 137.15(16) . 6_556 ? 
In1 S3 In2 100.60(12) . . ? 
Mn1 S3 In2 122.25(12) 6_556 . ? 
In1 S3 Ba1 89.45(5) . . ? 
Mn1 S3 Ba1 87.17(6) 6_556 . ? 
In2 S3 Ba1 94.78(6) . . ? 
In1 S3 Ba1 89.45(5) . 8_565 ? 
Mn1 S3 Ba1 87.17(6) 6_556 8_565 ? 
In2 S3 Ba1 94.78(6) . 8_565 ? 
Ba1 S3 Ba1 170.41(12) . 8_565 ? 
In1 S4 In2 101.00(15) 1_556 . ? 
In1 S4 Mn1 123.17(14) 1_556 1_556 ? 
In2 S4 Mn1 135.82(18) . 1_556 ? 
In1 S4 Ba2 95.15(7) 1_556 . ? 
In2 S4 Ba2 89.96(5) . . ? 
Mn1 S4 Ba2 86.38(7) 1_556 . ? 
In1 S4 Ba2 95.15(7) 1_556 8_565 ? 
In2 S4 Ba2 89.96(5) . 8_565 ? 
Mn1 S4 Ba2 86.38(7) 1_556 8_565 ? 
Ba2 S4 Ba2 169.52(15) . 8_565 ? 
Ba2 F1 Ba1 109.34(17) 5_656 . ? 
Ba2 F1 Ba2 104.80(14) 5_656 . ? 
Ba1 F1 Ba2 118.37(17) . . ? 
Ba2 F1 Ba1 114.09(16) 5_656 2 ? 
Ba1 F1 Ba1 105.40(14) . 2 ? 
Ba2 F1 Ba1 105.11(16) . 2 ? 
Ba1 F2 Ba2 116.79(17) 2 2_554 ? 
Ba1 F2 Ba2 108.10(17) 2 6_557 ? 
Ba2 F2 Ba2 105.90(14) 2_554 6_557 ? 
Ba1 F2 Ba1 105.38(14) 2 . ? 
Ba2 F2 Ba1 104.58(17) 2_554 . ? 
Ba2 F2 Ba1 116.51(16) 6_557 . ? 
 
_diffrn_measured_fraction_theta_max    0.981 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.981 
_refine_diff_density_max    1.331 
_refine_diff_density_min   -2.399 
_refine_diff_density_rms    0.506 

#===end