# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_121119e
_database_code_depnum_ccdc_archive 'CCDC 1056817'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Fe0.5 Ge1 La3 Se7'
_chemical_formula_weight         1070.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.7186(3)
_cell_length_b                   10.7186(3)
_cell_length_c                   6.0797(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     604.91(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908.2
_exptl_absorpt_coefficient_mu    34.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_T_max  0.185
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            1405
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         5.07
_diffrn_reflns_theta_max         24.94
_reflns_number_total             719
_reflns_number_gt                624
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0549P)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       0.0139(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   0.10(7)
_refine_ls_number_reflns         719
_refine_ls_number_parameters     21
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_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
La1 La 0.35678(9) 0.22672(9) 0.0356(2) 0.01519(17) Uiso 1 1 d . . .
Se2 Se 0.58114(18) 0.48039(17) 0.3020(3) 0.0111(2) Uiso 1 1 d . . .
Se1 Se 0.08967(16) 0.24595(15) 0.0516(3) 0.0106(4) Uiso 1 1 d . . .
Se3 Se 0.6667 0.3333 -0.1687(4) 0.0141(3) Uiso 1 3 d S . .
Ge1 Ge 0.6667 0.3333 0.4517(5) 0.017(13) Uiso 1 3 d S . .
Fe1 Fe 0.0000 0.0000 0.3054(19) 0.012(5) Uiso 0.504(18) 3 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La1 0.0115(3) 0.0111(3) 0.0110(3) -0.0005(3) 0.0030(3) 0.0041(2)
Se2 0.0162(5) 0.0108(5) 0.0085(5) -0.0008(5) -0.0004(5) 0.0085(5)
Se1 0.0131(6) 0.0131(6) 0.0057(8) 0.000 0.000 0.0066(3)
Se3 0.0098(5) 0.0130(5) 0.0193(7) 0.0041(5) -0.0007(5) 0.0056(4)
Ge1 0.019(2) 0.019(2) 0.013(4) 0.000 0.000 0.0097(12)
Fe1 0.007(3) 0.007(3) 0.020(12) 0.000 0.000 0.0037(17)

_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
La1 Se1 2.9731(17) . ?
La1 Se1 2.9734(17) 3 ?
La1 Se2 3.043(2) . ?
La1 Se1 3.121(2) 5_554 ?
La1 Se2 3.138(2) 2_655 ?
La1 Se3 3.1757(14) . ?
La1 Se2 3.1978(19) 4_664 ?
La1 Se1 3.306(2) 5 ?
Se2 Ge1 2.366(2) . ?
Se2 La1 3.138(2) 3_665 ?
Se2 La1 3.1978(19) 4_665 ?
Se1 Fe1 2.753(7) 4_554 ?
Se1 Fe1 2.779(7) . ?
Se1 La1 2.9734(17) 2 ?
Se1 La1 3.121(2) 6 ?
Se1 La1 3.306(2) 6_554 ?
Se3 Ge1 2.308(4) 1_554 ?
Se3 La1 3.1757(14) 2_655 ?
Se3 La1 3.1757(14) 3_665 ?
Ge1 Se3 2.308(4) 1_556 ?
Ge1 Se2 2.366(2) 2_655 ?
Ge1 Se2 2.366(2) 3_665 ?
Fe1 Se1 2.753(7) 5 ?
Fe1 Se1 2.753(7) 4 ?
Fe1 Se1 2.753(7) 6 ?
Fe1 Se1 2.779(7) 2 ?
Fe1 Se1 2.779(7) 3 ?

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
Se1 La1 Se1 84.61(6) . 3 ?
Se1 La1 Se2 106.19(5) . . ?
Se1 La1 Se2 143.06(6) 3 . ?
Se1 La1 Se1 77.55(5) . 5_554 ?
Se1 La1 Se1 77.55(5) 3 5_554 ?
Se2 La1 Se1 138.85(5) . 5_554 ?
Se1 La1 Se2 140.80(6) . 2_655 ?
Se1 La1 Se2 74.49(5) 3 2_655 ?
Se2 La1 Se2 75.45(7) . 2_655 ?
Se1 La1 Se2 127.49(5) 5_554 2_655 ?
Se1 La1 Se3 149.10(6) . . ?
Se1 La1 Se3 116.92(4) 3 . ?
Se2 La1 Se3 70.70(5) . . ?
Se1 La1 Se3 85.50(6) 5_554 . ?
Se2 La1 Se3 69.52(5) 2_655 . ?
Se1 La1 Se2 71.42(5) . 4_664 ?
Se1 La1 Se2 144.21(6) 3 4_664 ?
Se2 La1 Se2 71.07(3) . 4_664 ?
Se1 La1 Se2 71.70(5) 5_554 4_664 ?
Se2 La1 Se2 139.83(5) 2_655 4_664 ?
Se3 La1 Se2 78.83(4) . 4_664 ?
Se1 La1 Se1 74.70(5) . 5 ?
Se1 La1 Se1 74.70(5) 3 5 ?
Se2 La1 Se1 74.46(5) . 5 ?
Se1 La1 Se1 142.15(6) 5_554 5 ?
Se2 La1 Se1 68.01(5) 2_655 5 ?
Se3 La1 Se1 130.18(6) . 5 ?
Se2 La1 Se1 121.36(5) 4_664 5 ?
Ge1 Se2 La1 90.34(7) . . ?
Ge1 Se2 La1 88.05(7) . 3_665 ?
La1 Se2 La1 109.96(7) . 3_665 ?
Ge1 Se2 La1 121.55(9) . 4_665 ?
La1 Se2 La1 142.85(6) . 4_665 ?
La1 Se2 La1 91.15(5) 3_665 4_665 ?
Fe1 Se1 Fe1 66.67(3) 4_554 . ?
Fe1 Se1 La1 78.64(5) 4_554 . ?
Fe1 Se1 La1 80.83(5) . . ?
Fe1 Se1 La1 78.64(5) 4_554 2 ?
Fe1 Se1 La1 80.83(5) . 2 ?
La1 Se1 La1 155.05(6) . 2 ?
Fe1 Se1 La1 142.4(2) 4_554 6 ?
Fe1 Se1 La1 75.8(2) . 6 ?
La1 Se1 La1 95.86(5) . 6 ?
La1 Se1 La1 95.86(6) 2 6 ?
Fe1 Se1 La1 75.4(2) 4_554 6_554 ?
Fe1 Se1 La1 142.1(2) . 6_554 ?
La1 Se1 La1 92.08(5) . 6_554 ?
La1 Se1 La1 92.07(5) 2 6_554 ?
La1 Se1 La1 142.15(6) 6 6_554 ?
Ge1 Se3 La1 113.02(5) 1_554 2_655 ?
Ge1 Se3 La1 113.02(5) 1_554 3_665 ?
La1 Se3 La1 105.70(6) 2_655 3_665 ?
Ge1 Se3 La1 113.02(5) 1_554 . ?
La1 Se3 La1 105.70(6) 2_655 . ?
La1 Se3 La1 105.70(6) 3_665 . ?
Se3 Ge1 Se2 112.63(8) 1_556 2_655 ?
Se3 Ge1 Se2 112.63(8) 1_556 3_665 ?
Se2 Ge1 Se2 106.14(9) 2_655 3_665 ?
Se3 Ge1 Se2 112.63(8) 1_556 . ?
Se2 Ge1 Se2 106.14(9) 2_655 . ?
Se2 Ge1 Se2 106.14(9) 3_665 . ?
Se1 Fe1 Se1 93.2(3) 5 4 ?
Se1 Fe1 Se1 93.2(3) 5 6 ?
Se1 Fe1 Se1 93.2(3) 4 6 ?
Se1 Fe1 Se1 179.2(4) 5 2 ?
Se1 Fe1 Se1 87.30(2) 4 2 ?
Se1 Fe1 Se1 87.30(2) 6 2 ?
Se1 Fe1 Se1 87.30(2) 5 3 ?
Se1 Fe1 Se1 87.30(2) 4 3 ?
Se1 Fe1 Se1 179.2(4) 6 3 ?
Se1 Fe1 Se1 92.1(3) 2 3 ?
Se1 Fe1 Se1 87.30(2) 5 . ?
Se1 Fe1 Se1 179.2(4) 4 . ?
Se1 Fe1 Se1 87.30(2) 6 . ?
Se1 Fe1 Se1 92.1(3) 2 . ?
Se1 Fe1 Se1 92.1(3) 3 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        24.94
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.973
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.458
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_121029c
_database_code_depnum_ccdc_archive 'CCDC 1056818'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga La3 Mn Se7'
_chemical_formula_weight         1094.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.5894(3)
_cell_length_b                   10.5894(3)
_cell_length_c                   6.3458(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     616.25(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.0285
_exptl_crystal_size_mid          0.0232
_exptl_crystal_size_min          0.0187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             930
_exptl_absorpt_coefficient_mu    33.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            1560
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.85
_diffrn_reflns_theta_max         24.98
_reflns_number_total             728
_reflns_number_gt                523
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0329P)²+2.5772P] 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       0.0039(4)
_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   0.62(5)
_refine_ls_number_reflns         536
_refine_ls_number_parameters     38
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.123
_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
La La 0.85319(8) 0.62457(8) 0.42713(17) 0.0067(2) Uani 1 1 d . . .
Mn Mn 1.0000 1.0000 0.7078(7) 0.0084(7) Uani 1 3 d S . .
Se2 Se 0.90752(15) 0.42619(14) 0.6993(2) 0.0067(3) Uani 1 1 d . . .
Se3 Se 0.6667 0.3333 0.2170(4) 0.0062(5) Uani 1 3 d S . .
Se1 Se 0.75768(14) 0.85379(13) 0.4694(2) 0.0064(3) Uani 1 1 d . . .
Ga Ga 0.6667 0.3333 -0.1568(4) 0.0072(6) Uani 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La 0.0070(4) 0.0041(4) 0.0080(4) 0.0016(4) 0.0019(4) 0.0022(3)
Mn 0.0074(9) 0.0074(9) 0.010(2) 0.000 0.000 0.0037(5)
Se2 0.0076(6) 0.0073(7) 0.0059(7) 0.0000(7) -0.0003(6) 0.0041(5)
Se3 0.0078(7) 0.0078(7) 0.0030(12) 0.000 0.000 0.0039(3)
Se1 0.0065(6) 0.0057(6) 0.0075(8) 0.0012(6) 0.0003(6) 0.0035(5)
Ga 0.0080(8) 0.0080(8) 0.0054(14) 0.000 0.000 0.0040(4)

_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
La Se2 2.9893(16) . ?
La Se3 3.0165(15) . ?
La Se1 3.0448(14) 2_765 ?
La Se1 3.0728(15) . ?
La Se2 3.0903(16) 2_655 ?
La Se1 3.1554(18) 6_654 ?
La Se2 3.1877(16) 4_764 ?
La Mn 3.7389(19) 4_774 ?
Mn Se1 2.701(3) . ?
Mn Se1 2.701(3) 3_675 ?
Mn Se1 2.701(3) 2_765 ?
Mn Se1 2.787(3) 4_775 ?
Mn Se1 2.787(3) 5_565 ?
Mn Se1 2.787(3) 6_655 ?
Mn La 3.7389(19) 4_775 ?
Mn La 3.7389(19) 5_565 ?
Mn La 3.7389(19) 6_655 ?
Se2 Ga 2.4077(18) 1_556 ?
Se2 La 3.0903(16) 3_665 ?
Se2 La 3.1877(16) 4_765 ?
Se3 Ga 2.372(4) . ?
Se3 La 3.0165(15) 3_665 ?
Se3 La 3.0165(15) 2_655 ?
Se1 Mn 2.787(3) 4_774 ?
Se1 La 3.0448(13) 3_675 ?
Se1 La 3.1554(18) 5_565 ?
Ga Se2 2.4077(18) 3_664 ?
Ga Se2 2.4077(18) 1_554 ?
Ga Se2 2.4077(18) 2_654 ?

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
Se2 La Se3 78.15(5) . . ?
Se2 La Se1 99.85(4) . 2_765 ?
Se3 La Se1 149.36(5) . 2_765 ?
Se2 La Se1 139.44(5) . . ?
Se3 La Se1 122.70(4) . . ?
Se1 La Se1 78.64(5) 2_765 . ?
Se2 La Se2 78.78(6) . 2_655 ?
Se3 La Se2 76.61(5) . 2_655 ?
Se1 La Se2 133.48(5) 2_765 2_655 ?
Se1 La Se2 74.13(4) . 2_655 ?
Se2 La Se1 142.78(5) . 6_654 ?
Se3 La Se1 85.87(6) . 6_654 ?
Se1 La Se1 77.52(4) 2_765 6_654 ?
Se1 La Se1 77.12(4) . 6_654 ?
Se2 La Se1 129.88(4) 2_655 6_654 ?
Se2 La Se2 72.24(3) . 4_764 ?
Se3 La Se2 78.26(4) . 4_764 ?
Se1 La Se2 72.17(4) 2_765 4_764 ?
Se1 La Se2 140.91(5) . 4_764 ?
Se2 La Se2 144.82(4) 2_655 4_764 ?
Se1 La Se2 71.69(4) 6_654 4_764 ?
Se2 La Mn 146.99(5) . 4_774 ?
Se3 La Mn 129.35(8) . 4_774 ?
Se1 La Mn 47.15(4) 2_765 4_774 ?
Se1 La Mn 47.05(4) . 4_774 ?
Se2 La Mn 121.13(4) 2_655 4_774 ?
Se1 La Mn 45.16(7) 6_654 4_774 ?
Se2 La Mn 93.87(5) 4_764 4_774 ?
Se1 Mn Se1 91.70(12) . 3_675 ?
Se1 Mn Se1 91.70(12) . 2_765 ?
Se1 Mn Se1 91.70(12) 3_675 2_765 ?
Se1 Mn Se1 177.49(16) . 4_775 ?
Se1 Mn Se1 90.05(2) 3_675 4_775 ?
Se1 Mn Se1 90.05(2) 2_765 4_775 ?
Se1 Mn Se1 90.05(2) . 5_565 ?
Se1 Mn Se1 90.05(2) 3_675 5_565 ?
Se1 Mn Se1 177.49(16) 2_765 5_565 ?
Se1 Mn Se1 88.14(12) 4_775 5_565 ?
Se1 Mn Se1 90.05(2) . 6_655 ?
Se1 Mn Se1 177.49(16) 3_675 6_655 ?
Se1 Mn Se1 90.05(2) 2_765 6_655 ?
Se1 Mn Se1 88.14(12) 4_775 6_655 ?
Se1 Mn Se1 88.14(12) 5_565 6_655 ?
Se1 Mn Mn 55.94(9) . 4_774 ?
Se1 Mn Mn 55.94(9) 3_675 4_774 ?
Se1 Mn Mn 55.94(9) 2_765 4_774 ?
Se1 Mn Mn 126.57(8) 4_775 4_774 ?
Se1 Mn Mn 126.57(8) 5_565 4_774 ?
Se1 Mn Mn 126.57(8) 6_655 4_774 ?
Se1 Mn Mn 124.06(9) . 4_775 ?
Se1 Mn Mn 124.06(8) 3_675 4_775 ?
Se1 Mn Mn 124.06(8) 2_765 4_775 ?
Se1 Mn Mn 53.43(8) 4_775 4_775 ?
Se1 Mn Mn 53.43(8) 5_565 4_775 ?
Se1 Mn Mn 53.43(8) 6_655 4_775 ?
Mn Mn Mn 180.000(2) 4_774 4_775 ?
Se1 Mn La 126.07(4) . 4_775 ?
Se1 Mn La 55.92(4) 3_675 4_775 ?
Se1 Mn La 126.67(4) 2_765 4_775 ?
Se1 Mn La 53.81(5) 4_775 4_775 ?
Se1 Mn La 53.23(4) 5_565 4_775 ?
Se1 Mn La 121.57(15) 6_655 4_775 ?
Mn Mn La 111.86(7) 4_774 4_775 ?
Mn Mn La 68.14(7) 4_775 4_775 ?
Se1 Mn La 55.92(4) . 5_565 ?
Se1 Mn La 126.67(4) 3_675 5_565 ?
Se1 Mn La 126.07(4) 2_765 5_565 ?
Se1 Mn La 121.57(15) 4_775 5_565 ?
Se1 Mn La 53.81(5) 5_565 5_565 ?
Se1 Mn La 53.23(4) 6_655 5_565 ?
Mn Mn La 111.86(7) 4_774 5_565 ?
Mn Mn La 68.14(7) 4_775 5_565 ?
La Mn La 106.98(7) 4_775 5_565 ?
Se1 Mn La 126.67(4) . 6_655 ?
Se1 Mn La 126.07(4) 3_675 6_655 ?
Se1 Mn La 55.92(4) 2_765 6_655 ?
Se1 Mn La 53.23(4) 4_775 6_655 ?
Se1 Mn La 121.57(15) 5_565 6_655 ?
Se1 Mn La 53.81(5) 6_655 6_655 ?
Mn Mn La 111.86(7) 4_774 6_655 ?
Mn Mn La 68.14(7) 4_775 6_655 ?
La Mn La 106.98(7) 4_775 6_655 ?
La Mn La 106.98(7) 5_565 6_655 ?
Ga Se2 La 88.24(6) 1_556 . ?
Ga Se2 La 85.93(6) 1_556 3_665 ?
La Se2 La 100.85(6) . 3_665 ?
Ga Se2 La 121.89(8) 1_556 4_765 ?
La Se2 La 146.00(5) . 4_765 ?
La Se2 La 96.99(4) 3_665 4_765 ?
Ga Se3 La 116.24(5) . 3_665 ?
Ga Se3 La 116.24(5) . . ?
La Se3 La 101.94(6) 3_665 . ?
Ga Se3 La 116.24(5) . 2_655 ?
La Se3 La 101.94(6) 3_665 2_655 ?
La Se3 La 101.94(6) . 2_655 ?
Mn Se1 Mn 70.62(3) . 4_774 ?
Mn Se1 La 85.28(4) . 3_675 ?
Mn Se1 La 79.63(4) 4_774 3_675 ?
Mn Se1 La 84.73(4) . . ?
Mn Se1 La 79.14(4) 4_774 . ?
La Se1 La 158.52(6) 3_675 . ?
Mn Se1 La 78.93(9) . 5_565 ?
Mn Se1 La 149.55(9) 4_774 5_565 ?
La Se1 La 98.63(4) 3_675 5_565 ?
La Se1 La 98.04(4) . 5_565 ?
Se3 Ga Se2 112.28(7) . 3_664 ?
Se3 Ga Se2 112.28(7) . 1_554 ?
Se2 Ga Se2 106.52(8) 3_664 1_554 ?
Se3 Ga Se2 112.28(7) . 2_654 ?
Se2 Ga Se2 106.52(8) 3_664 2_654 ?
Se2 Ga Se2 106.52(8) 1_554 2_654 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.223
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_121119d
_database_code_depnum_ccdc_archive 'CCDC 1056819'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce3 Fe0.5 Se7 Si1'
_chemical_formula_weight         1029.0895

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.6380(3)
_cell_length_b                   10.6380(3)
_cell_length_c                   6.0079(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     588.81(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.0754
_exptl_crystal_size_mid          0.0689
_exptl_crystal_size_min          0.0673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    33.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            990
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.83
_diffrn_reflns_theta_max         24.97
_reflns_number_total             690
_reflns_number_gt                461
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0367P)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       0.0049(6)
_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   -0.10(9)
_refine_ls_number_reflns         376
_refine_ls_number_parameters     38
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.099
_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
Ce1 Ce 0.64328(11) 0.87234(11) 0.3430(3) 0.0081(4) Uani 1 1 d . . .
Se1 Se 0.9123(2) 1.1585(2) 0.3584(4) 0.0100(5) Uani 1 1 d . . .
Se2 Se 0.4153(2) 0.8933(2) 0.6132(4) 0.0070(5) Uani 1 1 d . . .
Se3 Se 0.3333 0.6667 0.1299(7) 0.0091(9) Uani 1 3 d S . .
Fe1 Fe 1.0000 1.0000 0.611(3) 0.009(2) Uani 0.50 3 d SP . .
Si1 Si 0.3333 0.6667 -0.2467(17) 0.011(2) Uani 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.0049(6) 0.0077(6) 0.0120(6) 0.0013(7) 0.0002(7) 0.0033(5)
Se1 0.0064(10) 0.0080(10) 0.0139(11) -0.0008(12) -0.0026(11) 0.0023(8)
Se2 0.0058(11) 0.0053(10) 0.0112(11) 0.0027(11) 0.0021(11) 0.0038(9)
Se3 0.0102(12) 0.0102(12) 0.007(2) 0.000 0.000 0.0051(6)
Fe1 0.005(3) 0.005(3) 0.017(5) 0.000 0.000 0.0025(13)
Si1 0.011(4) 0.011(4) 0.011(5) 0.000 0.000 0.0055(18)

_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
Ce1 Se1 2.950(2) 2_765 ?
Ce1 Se1 2.958(2) . ?
Ce1 Se2 3.018(2) . ?
Ce1 Se1 3.089(3) 6_654 ?
Ce1 Se2 3.116(2) 3_565 ?
Ce1 Se2 3.172(2) 4_674 ?
Ce1 Se3 3.176(2) . ?
Ce1 Se1 3.264(3) 6_655 ?
Se1 Fe1 2.737(11) 4_774 ?
Se1 Fe1 2.755(11) . ?
Se1 Ce1 2.950(2) 3_675 ?
Se1 Ce1 3.089(3) 5_565 ?
Se1 Ce1 3.264(3) 5_564 ?
Se2 Si1 2.276(4) 1_556 ?
Se2 Ce1 3.116(2) 2_665 ?
Se2 Ce1 3.172(2) 4_675 ?
Se3 Si1 2.262(11) . ?
Se3 Ce1 3.1756(19) 2_665 ?
Se3 Ce1 3.1756(19) 3_565 ?
Fe1 Se1 2.737(11) 5_565 ?
Fe1 Se1 2.737(11) 6_655 ?
Fe1 Se1 2.737(11) 4_775 ?
Fe1 Se1 2.755(11) 2_765 ?
Fe1 Se1 2.755(11) 3_675 ?
Si1 Se2 2.276(4) 2_664 ?
Si1 Se2 2.276(4) 1_554 ?
Si1 Se2 2.276(4) 3_564 ?

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
Se1 Ce1 Se1 84.74(8) 2_765 . ?
Se1 Ce1 Se2 141.93(9) 2_765 . ?
Se1 Ce1 Se2 107.86(7) . . ?
Se1 Ce1 Se1 77.53(6) 2_765 6_654 ?
Se1 Ce1 Se1 77.41(7) . 6_654 ?
Se2 Ce1 Se1 139.61(7) . 6_654 ?
Se1 Ce1 Se2 74.75(6) 2_765 3_565 ?
Se1 Ce1 Se2 140.78(8) . 3_565 ?
Se2 Ce1 Se2 73.30(8) . 3_565 ?
Se1 Ce1 Se2 127.97(7) 6_654 3_565 ?
Se1 Ce1 Se2 144.37(8) 2_765 4_674 ?
Se1 Ce1 Se2 70.98(6) . 4_674 ?
Se2 Ce1 Se2 72.24(4) . 4_674 ?
Se1 Ce1 Se2 72.10(6) 6_654 4_674 ?
Se2 Ce1 Se2 139.67(6) 3_565 4_674 ?
Se1 Ce1 Se3 115.85(6) 2_765 . ?
Se1 Ce1 Se3 149.14(8) . . ?
Se2 Ce1 Se3 70.85(7) . . ?
Se1 Ce1 Se3 84.69(9) 6_654 . ?
Se2 Ce1 Se3 69.62(7) 3_565 . ?
Se2 Ce1 Se3 79.72(5) 4_674 . ?
Se1 Ce1 Se1 74.81(7) 2_765 6_655 ?
Se1 Ce1 Se1 74.71(6) . 6_655 ?
Se2 Ce1 Se1 74.37(7) . 6_655 ?
Se1 Ce1 Se1 142.07(7) 6_654 6_655 ?
Se2 Ce1 Se1 67.87(6) 3_565 6_655 ?
Se2 Ce1 Se1 120.67(6) 4_674 6_655 ?
Se3 Ce1 Se1 130.89(9) . 6_655 ?
Fe1 Se1 Fe1 66.31(4) 4_774 . ?
Fe1 Se1 Ce1 78.70(7) 4_774 3_675 ?
Fe1 Se1 Ce1 80.76(8) . 3_675 ?
Fe1 Se1 Ce1 78.56(7) 4_774 . ?
Fe1 Se1 Ce1 80.62(8) . . ?
Ce1 Se1 Ce1 154.96(8) 3_675 . ?
Fe1 Se1 Ce1 142.4(4) 4_774 5_565 ?
Fe1 Se1 Ce1 76.1(4) . 5_565 ?
Ce1 Se1 Ce1 95.88(7) 3_675 5_565 ?
Ce1 Se1 Ce1 95.72(8) . 5_565 ?
Fe1 Se1 Ce1 75.6(4) 4_774 5_564 ?
Fe1 Se1 Ce1 141.9(4) . 5_564 ?
Ce1 Se1 Ce1 92.26(8) 3_675 5_564 ?
Ce1 Se1 Ce1 92.11(7) . 5_564 ?
Ce1 Se1 Ce1 142.07(7) 5_565 5_564 ?
Si1 Se2 Ce1 90.98(16) 1_556 . ?
Si1 Se2 Ce1 88.50(15) 1_556 2_665 ?
Ce1 Se2 Ce1 110.27(9) . 2_665 ?
Si1 Se2 Ce1 123.4(2) 1_556 4_675 ?
Ce1 Se2 Ce1 140.64(7) . 4_675 ?
Ce1 Se2 Ce1 90.98(6) 2_665 4_675 ?
Si1 Se3 Ce1 113.78(7) . 2_665 ?
Si1 Se3 Ce1 113.78(7) . . ?
Ce1 Se3 Ce1 104.84(8) 2_665 . ?
Si1 Se3 Ce1 113.78(7) . 3_565 ?
Ce1 Se3 Ce1 104.84(8) 2_665 3_565 ?
Ce1 Se3 Ce1 104.84(8) . 3_565 ?
Se1 Fe1 Se1 93.3(5) 5_565 6_655 ?
Se1 Fe1 Se1 93.3(5) 5_565 4_775 ?
Se1 Fe1 Se1 93.3(5) 6_655 4_775 ?
Se1 Fe1 Se1 179.4(7) 5_565 2_765 ?
Se1 Fe1 Se1 87.06(3) 6_655 2_765 ?
Se1 Fe1 Se1 87.06(3) 4_775 2_765 ?
Se1 Fe1 Se1 87.06(3) 5_565 3_675 ?
Se1 Fe1 Se1 179.4(7) 6_655 3_675 ?
Se1 Fe1 Se1 87.06(3) 4_775 3_675 ?
Se1 Fe1 Se1 92.5(5) 2_765 3_675 ?
Se1 Fe1 Se1 87.06(3) 5_565 . ?
Se1 Fe1 Se1 87.06(3) 6_655 . ?
Se1 Fe1 Se1 179.4(7) 4_775 . ?
Se1 Fe1 Se1 92.5(5) 2_765 . ?
Se1 Fe1 Se1 92.5(5) 3_675 . ?
Se3 Si1 Se2 111.7(3) . 2_664 ?
Se3 Si1 Se2 111.7(3) . 1_554 ?
Se2 Si1 Se2 107.2(3) 2_664 1_554 ?
Se3 Si1 Se2 111.7(3) . 3_564 ?
Se2 Si1 Se2 107.2(3) 2_664 3_564 ?
Se2 Si1 Se2 107.2(3) 1_554 3_564 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.014
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.364
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_121108c
_database_code_depnum_ccdc_archive 'CCDC 1056820'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce3 Mn0.5 Se7 Si1'
_chemical_formula_weight         1028.64
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.6684(2)
_cell_length_b                   10.6684(2)
_cell_length_c                   6.0127(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     592.65(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.0547
_exptl_crystal_size_mid          0.0433
_exptl_crystal_size_min          0.0325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             655
_exptl_absorpt_coefficient_mu    33.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            1674
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.82
_diffrn_reflns_theta_max         24.97
_reflns_number_total             698
_reflns_number_gt                522
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0314P)²+0.4664P] 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(3)
_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   0.61(6)
_refine_ls_number_reflns         541
_refine_ls_number_parameters     38
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.092
_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
Ce1 Ce 0.64189(7) 0.87249(7) 0.2984(2) 0.0088(2) Uani 1 1 d . . .
Se2 Se 0.47836(14) 0.58556(14) 0.0320(3) 0.0081(3) Uani 1 1 d . . .
Se1 Se 0.91191(13) 1.16071(13) 0.2857(3) 0.0098(3) Uani 1 1 d . . .
Se3 Se 0.3333 0.6667 0.5149(4) 0.0100(6) Uani 1 3 d S . .
Si1 Si 0.3333 0.6667 -0.1164(11) 0.0072(15) Uani 1 3 d S . .
Mn1 Mn 1.0000 1.0000 0.534(3) 0.0091(13) Uani 0.50 3 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.0075(4) 0.0094(4) 0.0097(4) -0.0005(5) -0.0005(5) 0.0043(3)
Se2 0.0074(7) 0.0083(7) 0.0087(7) 0.0006(7) 0.0012(7) 0.0040(6)
Se1 0.0071(6) 0.0087(6) 0.0117(7) 0.0013(9) 0.0018(8) 0.0026(5)
Se3 0.0115(8) 0.0115(8) 0.0071(13) 0.000 0.000 0.0057(4)
Si1 0.009(2) 0.009(2) 0.004(3) 0.000 0.000 0.0044(11)
Mn1 0.0058(18) 0.0058(18) 0.016(3) 0.000 0.000 0.0029(9)

_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
Ce1 Se1 2.9733(14) 2_765 ?
Ce1 Se1 2.9835(14) . ?
Ce1 Se2 3.0044(16) 2_665 ?
Ce1 Se1 3.104(2) 6_655 ?
Ce1 Se2 3.1047(16) . ?
Ce1 Se2 3.1794(16) 5_565 ?
Ce1 Se3 3.1819(13) . ?
Ce1 Se1 3.248(2) 6_654 ?
Ce1 Mn1 3.641(6) . ?
Se2 Si1 2.297(3) . ?
Se2 Ce1 3.0044(16) 3_565 ?
Se2 Ce1 3.1794(16) 6_654 ?
Se1 Mn1 2.768(8) . ?
Se1 Mn1 2.780(8) 4_774 ?
Se1 Ce1 2.9733(14) 3_675 ?
Se1 Ce1 3.104(2) 5_564 ?
Se1 Ce1 3.248(2) 5_565 ?
Se3 Si1 2.217(7) 1_556 ?
Se3 Ce1 3.1819(13) 2_665 ?
Se3 Ce1 3.1819(13) 3_565 ?
Si1 Se3 2.217(7) 1_554 ?
Si1 Se2 2.297(3) 2_665 ?
Si1 Se2 2.297(3) 3_565 ?
Mn1 Se1 2.768(8) 2_765 ?
Mn1 Se1 2.768(8) 3_675 ?
Mn1 Se1 2.780(8) 5_565 ?
Mn1 Se1 2.780(8) 4_775 ?
Mn1 Se1 2.780(8) 6_655 ?
Mn1 Mn1 3.0063 4_774 ?
Mn1 Mn1 3.0064 4_775 ?
Mn1 Ce1 3.641(6) 2_765 ?
Mn1 Ce1 3.641(6) 3_675 ?

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
Se1 Ce1 Se1 85.35(5) 2_765 . ?
Se1 Ce1 Se2 142.29(6) 2_765 2_665 ?
Se1 Ce1 Se2 108.09(5) . 2_665 ?
Se1 Ce1 Se1 77.48(4) 2_765 6_655 ?
Se1 Ce1 Se1 77.33(4) . 6_655 ?
Se2 Ce1 Se1 139.10(5) 2_665 6_655 ?
Se1 Ce1 Se2 74.26(4) 2_765 . ?
Se1 Ce1 Se2 141.26(6) . . ?
Se2 Ce1 Se2 73.75(6) 2_665 . ?
Se1 Ce1 Se2 127.48(4) 6_655 . ?
Se1 Ce1 Se2 143.90(5) 2_765 5_565 ?
Se1 Ce1 Se2 70.42(4) . 5_565 ?
Se2 Ce1 Se2 72.62(3) 2_665 5_565 ?
Se1 Ce1 Se2 71.48(4) 6_655 5_565 ?
Se2 Ce1 Se2 140.37(4) . 5_565 ?
Se1 Ce1 Se3 115.06(4) 2_765 . ?
Se1 Ce1 Se3 148.68(6) . . ?
Se2 Ce1 Se3 70.96(5) 2_665 . ?
Se1 Ce1 Se3 84.04(6) 6_655 . ?
Se2 Ce1 Se3 69.71(4) . . ?
Se2 Ce1 Se3 79.92(4) 5_565 . ?
Se1 Ce1 Se1 75.26(4) 2_765 6_654 ?
Se1 Ce1 Se1 75.12(4) . 6_654 ?
Se2 Ce1 Se1 74.65(4) 2_665 6_654 ?
Se1 Ce1 Se1 142.40(5) 6_655 6_654 ?
Se2 Ce1 Se1 68.06(4) . 6_654 ?
Se2 Ce1 Se1 120.95(4) 5_565 6_654 ?
Se3 Ce1 Se1 131.17(6) . 6_654 ?
Se1 Ce1 Mn1 48.19(10) 2_765 . ?
Se1 Ce1 Mn1 48.15(10) . . ?
Se2 Ce1 Mn1 156.19(12) 2_665 . ?
Se1 Ce1 Mn1 47.9(2) 6_655 . ?
Se2 Ce1 Mn1 122.44(9) . . ?
Se2 Ce1 Mn1 96.32(13) 5_565 . ?
Se3 Ce1 Mn1 129.0(2) . . ?
Se1 Ce1 Mn1 94.5(2) 6_654 . ?
Si1 Se2 Ce1 91.43(10) . 3_565 ?
Si1 Se2 Ce1 88.93(10) . . ?
Ce1 Se2 Ce1 110.79(6) 3_565 . ?
Si1 Se2 Ce1 122.36(14) . 6_654 ?
Ce1 Se2 Ce1 140.34(5) 3_565 6_654 ?
Ce1 Se2 Ce1 91.57(4) . 6_654 ?
Mn1 Se1 Mn1 65.63(3) . 4_774 ?
Mn1 Se1 Ce1 78.62(5) . 3_675 ?
Mn1 Se1 Ce1 80.29(6) 4_774 3_675 ?
Mn1 Se1 Ce1 78.45(5) . . ?
Mn1 Se1 Ce1 80.11(6) 4_774 . ?
Ce1 Se1 Ce1 154.45(5) 3_675 . ?
Mn1 Se1 Ce1 141.9(3) . 5_564 ?
Mn1 Se1 Ce1 76.2(3) 4_774 5_564 ?
Ce1 Se1 Ce1 95.64(5) 3_675 5_564 ?
Ce1 Se1 Ce1 95.43(5) . 5_564 ?
Mn1 Se1 Ce1 75.7(3) . 5_565 ?
Mn1 Se1 Ce1 141.4(3) 4_774 5_565 ?
Ce1 Se1 Ce1 92.67(5) 3_675 5_565 ?
Ce1 Se1 Ce1 92.48(5) . 5_565 ?
Ce1 Se1 Ce1 142.40(5) 5_564 5_565 ?
Si1 Se3 Ce1 114.15(5) 1_556 2_665 ?
Si1 Se3 Ce1 114.15(5) 1_556 3_565 ?
Ce1 Se3 Ce1 104.41(6) 2_665 3_565 ?
Si1 Se3 Ce1 114.15(5) 1_556 . ?
Ce1 Se3 Ce1 104.41(6) 2_665 . ?
Ce1 Se3 Ce1 104.41(6) 3_565 . ?
Se3 Si1 Se2 112.86(16) 1_554 2_665 ?
Se3 Si1 Se2 112.86(16) 1_554 3_565 ?
Se2 Si1 Se2 105.88(17) 2_665 3_565 ?
Se3 Si1 Se2 112.86(16) 1_554 . ?
Se2 Si1 Se2 105.88(17) 2_665 . ?
Se2 Si1 Se2 105.88(17) 3_565 . ?
Se1 Mn1 Se1 93.7(4) 2_765 3_675 ?
Se1 Mn1 Se1 93.7(4) 2_765 . ?
Se1 Mn1 Se1 93.7(4) 3_675 . ?
Se1 Mn1 Se1 179.6(5) 2_765 5_565 ?
Se1 Mn1 Se1 86.589(19) 3_675 5_565 ?
Se1 Mn1 Se1 86.589(19) . 5_565 ?
Se1 Mn1 Se1 86.589(19) 2_765 4_775 ?
Se1 Mn1 Se1 86.589(19) 3_675 4_775 ?
Se1 Mn1 Se1 179.6(5) . 4_775 ?
Se1 Mn1 Se1 93.1(4) 5_565 4_775 ?
Se1 Mn1 Se1 86.589(19) 2_765 6_655 ?
Se1 Mn1 Se1 179.6(5) 3_675 6_655 ?
Se1 Mn1 Se1 86.589(19) . 6_655 ?
Se1 Mn1 Se1 93.1(4) 5_565 6_655 ?
Se1 Mn1 Se1 93.1(4) 4_775 6_655 ?
Se1 Mn1 Mn1 57.4(3) 2_765 4_774 ?
Se1 Mn1 Mn1 57.4(3) 3_675 4_774 ?
Se1 Mn1 Mn1 57.4(3) . 4_774 ?
Se1 Mn1 Mn1 123.0(3) 5_565 4_774 ?
Se1 Mn1 Mn1 123.0(3) 4_775 4_774 ?
Se1 Mn1 Mn1 123.0(3) 6_655 4_774 ?
Se1 Mn1 Mn1 122.6(3) 2_765 4_775 ?
Se1 Mn1 Mn1 122.6(3) 3_675 4_775 ?
Se1 Mn1 Mn1 122.6(3) . 4_775 ?
Se1 Mn1 Mn1 57.0(3) 5_565 4_775 ?
Se1 Mn1 Mn1 57.0(3) 4_775 4_775 ?
Se1 Mn1 Mn1 57.0(3) 6_655 4_775 ?
Mn1 Mn1 Mn1 180.000(8) 4_774 4_775 ?
Se1 Mn1 Ce1 53.19(12) 2_765 . ?
Se1 Mn1 Ce1 124.5(5) 3_675 . ?
Se1 Mn1 Ce1 53.41(12) . . ?
Se1 Mn1 Ce1 126.85(7) 5_565 . ?
Se1 Mn1 Ce1 126.63(7) 4_775 . ?
Se1 Mn1 Ce1 55.90(6) 6_655 . ?
Mn1 Mn1 Ce1 67.1(2) 4_774 . ?
Mn1 Mn1 Ce1 112.9(2) 4_775 . ?
Se1 Mn1 Ce1 53.41(12) 2_765 2_765 ?
Se1 Mn1 Ce1 53.19(12) 3_675 2_765 ?
Se1 Mn1 Ce1 124.5(5) . 2_765 ?
Se1 Mn1 Ce1 126.63(7) 5_565 2_765 ?
Se1 Mn1 Ce1 55.90(6) 4_775 2_765 ?
Se1 Mn1 Ce1 126.85(7) 6_655 2_765 ?
Mn1 Mn1 Ce1 67.1(2) 4_774 2_765 ?
Mn1 Mn1 Ce1 112.9(2) 4_775 2_765 ?
Ce1 Mn1 Ce1 105.8(2) . 2_765 ?
Se1 Mn1 Ce1 124.5(5) 2_765 3_675 ?
Se1 Mn1 Ce1 53.41(12) 3_675 3_675 ?
Se1 Mn1 Ce1 53.19(12) . 3_675 ?
Se1 Mn1 Ce1 55.90(6) 5_565 3_675 ?
Se1 Mn1 Ce1 126.85(7) 4_775 3_675 ?
Se1 Mn1 Ce1 126.63(7) 6_655 3_675 ?
Mn1 Mn1 Ce1 67.1(2) 4_774 3_675 ?
Mn1 Mn1 Ce1 112.9(2) 4_775 3_675 ?
Ce1 Mn1 Ce1 105.8(2) . 3_675 ?
Ce1 Mn1 Ce1 105.8(2) 2_765 3_675 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.192
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_121029a
_database_code_depnum_ccdc_archive 'CCDC 1056821'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Fe0.5 Se7 Si1 Sm3'
_chemical_formula_weight         1059.82

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.4075(4)
_cell_length_b                   10.4075(4)
_cell_length_c                   5.9566(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     558.76(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.0535
_exptl_crystal_size_mid          0.0436
_exptl_crystal_size_min          0.0363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    39.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            1008
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         24.93
_reflns_number_total             664
_reflns_number_gt                439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0406P)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       0.0160(11)
_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   0.39(13)
_refine_ls_number_reflns         472
_refine_ls_number_parameters     38
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_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
Sm Sm 0.64323(12) 0.77319(13) 0.1534(4) 0.0107(4) Uani 1 1 d . . .
Se1 Se 0.8417(3) 1.0907(3) 0.1333(5) 0.0118(6) Uani 1 1 d . . .
Se2 Se 0.4181(3) 0.5206(3) -0.1096(5) 0.0095(6) Uani 1 1 d . . .
Se3 Se 0.3333 0.6667 0.3677(8) 0.0099(11) Uani 1 3 d S . .
Si Si 0.3333 0.6667 -0.268(2) 0.014(3) Uani 1 3 d S . .
Fe Fe 1.0000 1.0000 -0.129(3) 0.010(3) Uani 0.50 3 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sm 0.0058(7) 0.0075(7) 0.0173(7) 0.0005(8) -0.0005(9) 0.0022(5)
Se1 0.0074(12) 0.0074(12) 0.0197(14) -0.0002(14) -0.0002(14) 0.0030(10)
Se2 0.0074(14) 0.0081(13) 0.0143(12) 0.0024(14) -0.0002(13) 0.0049(11)
Se3 0.0067(15) 0.0067(15) 0.016(2) 0.000 0.000 0.0033(8)
Si 0.017(5) 0.017(5) 0.008(6) 0.000 0.000 0.008(2)
Fe 0.010(4) 0.010(4) 0.008(7) 0.000 0.000 0.0052(18)

_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
Sm Se1 2.894(3) . ?
Sm Se1 2.894(3) 2_765 ?
Sm Se2 2.949(3) . ?
Sm Se1 3.023(4) 6_655 ?
Sm Se2 3.040(3) 2_665 ?
Sm Se3 3.112(2) . ?
Sm Se2 3.131(3) 4_665 ?
Sm Se1 3.250(4) 6_654 ?
Sm Fe 3.504(8) 4_775 ?
Se1 Fe 2.678(11) 4_775 ?
Se1 Fe 2.757(12) . ?
Se1 Sm 2.894(3) 3_675 ?
Se1 Sm 3.023(4) 5_564 ?
Se1 Sm 3.250(4) 5_565 ?
Se2 Si 2.306(6) . ?
Se2 Sm 3.040(3) 3_565 ?
Se2 Sm 3.131(3) 4_664 ?
Se3 Si 2.170(13) 1_556 ?
Se3 Sm 3.112(2) 2_665 ?
Se3 Sm 3.112(2) 3_565 ?
Si Se3 2.170(13) 1_554 ?
Si Se2 2.306(6) 2_665 ?
Si Se2 2.306(6) 3_565 ?
Fe Se1 2.678(11) 6_654 ?
Fe Se1 2.678(11) 5_564 ?
Fe Se1 2.678(11) 4_774 ?
Fe Se1 2.757(12) 3_675 ?
Fe Se1 2.757(12) 2_765 ?
Fe Fe 2.9783(2) 4_774 ?
Fe Fe 2.9783(2) 4_775 ?
Fe Sm 3.504(8) 6_654 ?
Fe Sm 3.504(8) 4_774 ?
Fe Sm 3.504(8) 5_564 ?

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
Se1 Sm Se1 85.67(9) . 2_765 ?
Se1 Sm Se2 142.30(11) . . ?
Se1 Sm Se2 105.81(8) 2_765 . ?
Se1 Sm Se1 78.53(8) . 6_655 ?
Se1 Sm Se1 78.53(8) 2_765 6_655 ?
Se2 Sm Se1 138.45(9) . 6_655 ?
Se1 Sm Se2 74.02(7) . 2_665 ?
Se1 Sm Se2 140.84(11) 2_765 2_665 ?
Se2 Sm Se2 74.96(10) . 2_665 ?
Se1 Sm Se2 127.44(8) 6_655 2_665 ?
Se1 Sm Se3 116.39(7) . . ?
Se1 Sm Se3 148.33(10) 2_765 . ?
Se2 Sm Se3 71.35(8) . . ?
Se1 Sm Se3 83.82(11) 6_655 . ?
Se2 Sm Se3 70.18(8) 2_665 . ?
Se1 Sm Se2 144.55(9) . 4_665 ?
Se1 Sm Se2 71.12(7) 2_765 4_665 ?
Se2 Sm Se2 71.70(5) . 4_665 ?
Se1 Sm Se2 70.99(8) 6_655 4_665 ?
Se2 Sm Se2 139.85(7) 2_665 4_665 ?
Se3 Sm Se2 78.37(7) . 4_665 ?
Se1 Sm Se1 74.88(8) . 6_654 ?
Se1 Sm Se1 74.88(8) 2_765 6_654 ?
Se2 Sm Se1 73.88(8) . 6_654 ?
Se1 Sm Se1 143.42(9) 6_655 6_654 ?
Se2 Sm Se1 67.72(8) 2_665 6_654 ?
Se3 Sm Se1 130.66(11) . 6_654 ?
Se2 Sm Se1 121.57(8) 4_665 6_654 ?
Se1 Sm Fe 48.34(14) . 4_775 ?
Se1 Sm Fe 48.34(14) 2_765 4_775 ?
Se2 Sm Fe 154.08(17) . 4_775 ?
Se1 Sm Fe 49.3(3) 6_655 4_775 ?
Se2 Sm Fe 122.36(14) 2_665 4_775 ?
Se3 Sm Fe 130.4(3) . 4_775 ?
Se2 Sm Fe 96.94(19) 4_665 4_775 ?
Se1 Sm Fe 94.1(3) 6_654 4_775 ?
Fe Se1 Fe 66.45(6) 4_775 . ?
Fe Se1 Sm 77.83(8) 4_775 . ?
Fe Se1 Sm 80.79(9) . . ?
Fe Se1 Sm 77.82(8) 4_775 3_675 ?
Fe Se1 Sm 80.79(9) . 3_675 ?
Sm Se1 Sm 153.81(9) . 3_675 ?
Fe Se1 Sm 140.9(4) 4_775 5_564 ?
Fe Se1 Sm 74.5(4) . 5_564 ?
Sm Se1 Sm 96.41(9) . 5_564 ?
Sm Se1 Sm 96.41(9) 3_675 5_564 ?
Fe Se1 Sm 75.6(4) 4_775 5_565 ?
Fe Se1 Sm 142.1(4) . 5_565 ?
Sm Se1 Sm 91.60(9) . 5_565 ?
Sm Se1 Sm 91.59(9) 3_675 5_565 ?
Sm Se1 Sm 143.42(9) 5_564 5_565 ?
Si Se2 Sm 91.45(18) . . ?
Si Se2 Sm 89.18(18) . 3_565 ?
Sm Se2 Sm 110.35(11) . 3_565 ?
Si Se2 Sm 120.1(3) . 4_664 ?
Sm Se2 Sm 142.49(9) . 4_664 ?
Sm Se2 Sm 91.28(8) 3_565 4_664 ?
Si Se3 Sm 114.22(9) 1_556 2_665 ?
Si Se3 Sm 114.22(9) 1_556 3_565 ?
Sm Se3 Sm 104.34(11) 2_665 3_565 ?
Si Se3 Sm 114.22(9) 1_556 . ?
Sm Se3 Sm 104.34(11) 2_665 . ?
Sm Se3 Sm 104.34(11) 3_565 . ?
Se3 Si Se2 114.2(3) 1_554 2_665 ?
Se3 Si Se2 114.2(3) 1_554 3_565 ?
Se2 Si Se2 104.4(3) 2_665 3_565 ?
Se3 Si Se2 114.2(3) 1_554 . ?
Se2 Si Se2 104.4(3) 2_665 . ?
Se2 Si Se2 104.4(3) 3_565 . ?
Se1 Fe Se1 94.6(5) 6_654 5_564 ?
Se1 Fe Se1 94.6(5) 6_654 4_774 ?
Se1 Fe Se1 94.6(5) 5_564 4_774 ?
Se1 Fe Se1 177.5(7) 6_654 3_675 ?
Se1 Fe Se1 87.14(4) 5_564 3_675 ?
Se1 Fe Se1 87.14(4) 4_774 3_675 ?
Se1 Fe Se1 87.14(4) 6_654 . ?
Se1 Fe Se1 87.14(4) 5_564 . ?
Se1 Fe Se1 177.5(7) 4_774 . ?
Se1 Fe Se1 91.1(5) 3_675 . ?
Se1 Fe Se1 87.14(4) 6_654 2_765 ?
Se1 Fe Se1 177.5(7) 5_564 2_765 ?
Se1 Fe Se1 87.14(4) 4_774 2_765 ?
Se1 Fe Se1 91.1(5) 3_675 2_765 ?
Se1 Fe Se1 91.1(5) . 2_765 ?
Se1 Fe Fe 58.0(4) 6_654 4_774 ?
Se1 Fe Fe 58.0(4) 5_564 4_774 ?
Se1 Fe Fe 58.0(4) 4_774 4_774 ?
Se1 Fe Fe 124.5(4) 3_675 4_774 ?
Se1 Fe Fe 124.5(4) . 4_774 ?
Se1 Fe Fe 124.5(4) 2_765 4_774 ?
Se1 Fe Fe 122.0(4) 6_654 4_775 ?
Se1 Fe Fe 122.0(4) 5_564 4_775 ?
Se1 Fe Fe 122.0(4) 4_774 4_775 ?
Se1 Fe Fe 55.5(4) 3_675 4_775 ?
Se1 Fe Fe 55.5(4) . 4_775 ?
Se1 Fe Fe 55.5(4) 2_765 4_775 ?
Fe Fe Fe 180.000(6) 4_774 4_775 ?
Se1 Fe Sm 53.84(17) 6_654 6_654 ?
Se1 Fe Sm 126.3(7) 5_564 6_654 ?
Se1 Fe Sm 53.84(17) 4_774 6_654 ?
Se1 Fe Sm 126.34(14) 3_675 6_654 ?
Se1 Fe Sm 126.33(14) . 6_654 ?
Se1 Fe Sm 56.22(8) 2_765 6_654 ?
Fe Fe Sm 68.3(3) 4_774 6_654 ?
Fe Fe Sm 111.7(3) 4_775 6_654 ?
Se1 Fe Sm 126.3(7) 6_654 4_774 ?
Se1 Fe Sm 53.84(17) 5_564 4_774 ?
Se1 Fe Sm 53.84(17) 4_774 4_774 ?
Se1 Fe Sm 56.22(8) 3_675 4_774 ?
Se1 Fe Sm 126.34(14) . 4_774 ?
Se1 Fe Sm 126.33(14) 2_765 4_774 ?
Fe Fe Sm 68.3(3) 4_774 4_774 ?
Fe Fe Sm 111.7(3) 4_775 4_774 ?
Sm Fe Sm 107.1(3) 6_654 4_774 ?
Se1 Fe Sm 53.84(17) 6_654 5_564 ?
Se1 Fe Sm 53.84(17) 5_564 5_564 ?
Se1 Fe Sm 126.3(7) 4_774 5_564 ?
Se1 Fe Sm 126.33(14) 3_675 5_564 ?
Se1 Fe Sm 56.22(8) . 5_564 ?
Se1 Fe Sm 126.34(14) 2_765 5_564 ?
Fe Fe Sm 68.3(3) 4_774 5_564 ?
Fe Fe Sm 111.7(3) 4_775 5_564 ?
Sm Fe Sm 107.1(3) 6_654 5_564 ?
Sm Fe Sm 107.1(3) 4_774 5_564 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.93
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.566
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.429
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_121119c
_database_code_depnum_ccdc_archive 'CCDC 1056822'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ge Mn0.5 Se7 Sm3'
_chemical_formula_weight         1103.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.3958(8)
_cell_length_b                   10.3958(8)
_cell_length_c                   6.0175(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     563.20(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.0693
_exptl_crystal_size_mid          0.0607
_exptl_crystal_size_min          0.0542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             937.0
_exptl_absorpt_coefficient_mu    41.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_T_max  0.108
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1121
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         4.07
_diffrn_reflns_theta_max         28.82
_reflns_number_total             995
_reflns_number_gt                583
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0975P)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       0.0163(17)
_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   -0.10(16)
_refine_ls_number_reflns         995
_refine_ls_number_parameters     20
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.007
_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
Sm1 Sm 0.22473(13) 0.35773(12) 0.4400(4) 0.01873(19) Uiso 1 1 d . . .
Se2 Se 0.0953(3) 0.5174(3) 0.1796(6) 0.0158(2) Uiso 1 1 d . . .
Se3 Se 0.3333 0.6667 0.6411(8) 0.0121(4) Uiso 1 3 d S . .
Se4 Se 0.2529(2) 0.0953(3) 0.4130(5) 0.0157(3) Uiso 1 1 d . . .
Ge5 Ge 0.3333 0.6667 0.0235(9) 0.0199(5) Uiso 1 3 d S . .
Mn9 Mn 0.0000 0.0000 0.156(3) 0.024(3) Uiso 0.5 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sm1 0.0165(3) 0.0191(3) 0.0240(4) -0.0029(3) -0.0004(3) 0.0115(3)
Se2 0.0151(5) 0.0190(5) 0.0148(5) 0.0017(5) 0.0002(4) 0.0097(4)
Se3 0.0141(5) 0.0141(5) 0.0082(9) 0.000 0.000 0.0070(3)
Se4 0.0123(5) 0.0135(5) 0.0214(7) -0.0025(4) 0.0021(4) 0.0065(4)
Ge5 0.0239(7) 0.0239(7) 0.0118(11) 0.000 0.000 0.0120(4)
Mn9 0.0107(14) 0.0107(14) 0.049(15) 0.000 0.000 0.0053(7)

_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
Sm1 Se4 2.890(3) . ?
Sm1 Se4 2.916(3) 2 ?
Sm1 Se2 2.957(3) 2_665 ?
Sm1 Se4 3.003(4) 6 ?
Sm1 Se2 3.042(3) . ?
Sm1 Se3 3.070(2) . ?
Sm1 Se2 3.122(3) 5 ?
Sm1 Se4 3.312(4) 6_554 ?
Sm1 Mn9 3.505(7) 4 ?
Se2 Ge5 2.361(3) . ?
Se2 Sm1 2.957(3) 3_565 ?
Se2 Sm1 3.122(3) 6_554 ?
Se3 Ge5 2.301(7) 1_556 ?
Se3 Sm1 3.070(2) 3_565 ?
Se3 Sm1 3.070(2) 2_665 ?
Se4 Mn9 2.723(10) 4 ?
Se4 Mn9 2.773(11) . ?
Se4 Sm1 2.916(3) 3 ?
Se4 Sm1 3.003(4) 5_554 ?
Se4 Sm1 3.312(4) 5 ?
Ge5 Se3 2.301(7) 1_554 ?
Ge5 Se2 2.361(3) 3_565 ?
Ge5 Se2 2.361(3) 2_665 ?
Mn9 Se4 2.723(10) 4_554 ?
Mn9 Se4 2.723(10) 6_554 ?
Mn9 Se4 2.723(10) 5_554 ?
Mn9 Se4 2.773(10) 2 ?
Mn9 Se4 2.773(10) 3 ?
Mn9 Mn9 3.0087(3) 4_554 ?
Mn9 Mn9 3.0088(4) 4 ?
Mn9 Sm1 3.505(7) 4_554 ?
Mn9 Sm1 3.505(7) 5_554 ?
Mn9 Sm1 3.505(7) 6_554 ?

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
Se4 Sm1 Se4 86.62(9) . 2 ?
Se4 Sm1 Se2 102.73(9) . 2_665 ?
Se4 Sm1 Se2 142.39(11) 2 2_665 ?
Se4 Sm1 Se4 79.95(8) . 6 ?
Se4 Sm1 Se4 79.54(8) 2 6 ?
Se2 Sm1 Se4 137.69(10) 2_665 6 ?
Se4 Sm1 Se2 140.11(11) . . ?
Se4 Sm1 Se2 72.70(7) 2 . ?
Se2 Sm1 Se2 77.41(11) 2_665 . ?
Se4 Sm1 Se2 126.89(9) 6 . ?
Se4 Sm1 Se3 148.40(9) . . ?
Se4 Sm1 Se3 117.39(6) 2 . ?
Se2 Sm1 Se3 71.48(9) 2_665 . ?
Se4 Sm1 Se3 84.45(11) 6 . ?
Se2 Sm1 Se3 70.36(9) . . ?
Se4 Sm1 Se2 71.38(8) . 5 ?
Se4 Sm1 Se2 145.14(10) 2 5 ?
Se2 Sm1 Se2 70.71(5) 2_665 5 ?
Se4 Sm1 Se2 70.42(9) 6 5 ?
Se2 Sm1 Se2 140.39(7) . 5 ?
Se3 Sm1 Se2 77.55(7) . 5 ?
Se4 Sm1 Se4 74.91(8) . 6_554 ?
Se4 Sm1 Se4 74.59(8) 2 6_554 ?
Se2 Sm1 Se4 73.01(9) 2_665 6_554 ?
Se4 Sm1 Se4 144.64(9) 6 6_554 ?
Se2 Sm1 Se4 66.96(8) . 6_554 ?
Se3 Sm1 Se4 128.93(11) . 6_554 ?
Se2 Sm1 Se4 122.36(9) 5 6_554 ?
Se4 Sm1 Mn9 49.27(13) . 4 ?
Se4 Sm1 Mn9 49.15(13) 2 4 ?
Se2 Sm1 Mn9 151.98(15) 2_665 4 ?
Se4 Sm1 Mn9 49.7(3) 6 4 ?
Se2 Sm1 Mn9 121.84(13) . 4 ?
Se3 Sm1 Mn9 131.7(3) . 4 ?
Se2 Sm1 Mn9 96.76(18) 5 4 ?
Se4 Sm1 Mn9 94.9(3) 6_554 4 ?
Ge5 Se2 Sm1 89.70(11) . 3_565 ?
Ge5 Se2 Sm1 87.67(11) . . ?
Sm1 Se2 Sm1 109.12(13) 3_565 . ?
Ge5 Se2 Sm1 119.53(16) . 6_554 ?
Sm1 Se2 Sm1 145.07(9) 3_565 6_554 ?
Sm1 Se2 Sm1 91.96(8) . 6_554 ?
Ge5 Se3 Sm1 113.21(10) 1_556 3_565 ?
Ge5 Se3 Sm1 113.21(10) 1_556 . ?
Sm1 Se3 Sm1 105.49(11) 3_565 . ?
Ge5 Se3 Sm1 113.21(10) 1_556 2_665 ?
Sm1 Se3 Sm1 105.49(11) 3_565 2_665 ?
Sm1 Se3 Sm1 105.49(11) . 2_665 ?
Mn9 Se4 Mn9 66.38(5) 4 . ?
Mn9 Se4 Sm1 77.20(8) 4 . ?
Mn9 Se4 Sm1 80.99(10) . . ?
Mn9 Se4 Sm1 76.76(8) 4 3 ?
Mn9 Se4 Sm1 80.53(9) . 3 ?
Sm1 Se4 Sm1 152.47(10) . 3 ?
Mn9 Se4 Sm1 141.0(3) 4 5_554 ?
Mn9 Se4 Sm1 74.6(3) . 5_554 ?
Sm1 Se4 Sm1 97.56(9) . 5_554 ?
Sm1 Se4 Sm1 97.00(9) 3 5_554 ?
Mn9 Se4 Sm1 74.4(3) 4 5 ?
Mn9 Se4 Sm1 140.8(3) . 5 ?
Sm1 Se4 Sm1 90.98(9) . 5 ?
Sm1 Se4 Sm1 90.53(9) 3 5 ?
Sm1 Se4 Sm1 144.64(9) 5_554 5 ?
Se3 Ge5 Se2 113.45(14) 1_554 3_565 ?
Se3 Ge5 Se2 113.45(14) 1_554 . ?
Se2 Ge5 Se2 105.22(16) 3_565 . ?
Se3 Ge5 Se2 113.45(14) 1_554 2_665 ?
Se2 Ge5 Se2 105.22(16) 3_565 2_665 ?
Se2 Ge5 Se2 105.22(16) . 2_665 ?
Se4 Mn9 Se4 94.0(4) 4_554 6_554 ?
Se4 Mn9 Se4 94.0(4) 4_554 5_554 ?
Se4 Mn9 Se4 94.0(4) 6_554 5_554 ?
Se4 Mn9 Se4 178.4(6) 4_554 . ?
Se4 Mn9 Se4 87.10(4) 6_554 . ?
Se4 Mn9 Se4 87.10(4) 5_554 . ?
Se4 Mn9 Se4 87.10(4) 4_554 2 ?
Se4 Mn9 Se4 87.10(4) 6_554 2 ?
Se4 Mn9 Se4 178.4(6) 5_554 2 ?
Se4 Mn9 Se4 91.8(4) . 2 ?
Se4 Mn9 Se4 87.10(4) 4_554 3 ?
Se4 Mn9 Se4 178.4(6) 6_554 3 ?
Se4 Mn9 Se4 87.10(4) 5_554 3 ?
Se4 Mn9 Se4 91.8(4) . 3 ?
Se4 Mn9 Se4 91.8(4) 2 3 ?
Se4 Mn9 Mn9 57.6(3) 4_554 4_554 ?
Se4 Mn9 Mn9 57.6(3) 6_554 4_554 ?
Se4 Mn9 Mn9 57.6(3) 5_554 4_554 ?
Se4 Mn9 Mn9 124.0(3) . 4_554 ?
Se4 Mn9 Mn9 124.0(3) 2 4_554 ?
Se4 Mn9 Mn9 124.0(3) 3 4_554 ?
Se4 Mn9 Mn9 122.4(3) 4_554 4 ?
Se4 Mn9 Mn9 122.4(3) 6_554 4 ?
Se4 Mn9 Mn9 122.4(3) 5_554 4 ?
Se4 Mn9 Mn9 56.0(3) . 4 ?
Se4 Mn9 Mn9 56.0(3) 2 4 ?
Se4 Mn9 Mn9 56.0(3) 3 4 ?
Mn9 Mn9 Mn9 180.000(2) 4_554 4 ?
Se4 Mn9 Sm1 53.53(15) 4_554 4_554 ?
Se4 Mn9 Sm1 125.9(6) 6_554 4_554 ?
Se4 Mn9 Sm1 54.09(16) 5_554 4_554 ?
Se4 Mn9 Sm1 126.57(12) . 4_554 ?
Se4 Mn9 Sm1 126.02(12) 2 4_554 ?
Se4 Mn9 Sm1 55.69(7) 3 4_554 ?
Mn9 Mn9 Sm1 68.3(3) 4_554 4_554 ?
Mn9 Mn9 Sm1 111.7(3) 4 4_554 ?
Se4 Mn9 Sm1 125.9(6) 4_554 5_554 ?
Se4 Mn9 Sm1 54.09(16) 6_554 5_554 ?
Se4 Mn9 Sm1 53.53(15) 5_554 5_554 ?
Se4 Mn9 Sm1 55.69(7) . 5_554 ?
Se4 Mn9 Sm1 126.57(12) 2 5_554 ?
Se4 Mn9 Sm1 126.02(12) 3 5_554 ?
Mn9 Mn9 Sm1 68.3(3) 4_554 5_554 ?
Mn9 Mn9 Sm1 111.7(3) 4 5_554 ?
Sm1 Mn9 Sm1 107.1(3) 4_554 5_554 ?
Se4 Mn9 Sm1 54.09(16) 4_554 6_554 ?
Se4 Mn9 Sm1 53.53(15) 6_554 6_554 ?
Se4 Mn9 Sm1 125.9(6) 5_554 6_554 ?
Se4 Mn9 Sm1 126.02(12) . 6_554 ?
Se4 Mn9 Sm1 55.69(7) 2 6_554 ?
Se4 Mn9 Sm1 126.57(12) 3 6_554 ?
Mn9 Mn9 Sm1 68.3(3) 4_554 6_554 ?
Mn9 Mn9 Sm1 111.7(3) 4 6_554 ?
Sm1 Mn9 Sm1 107.1(3) 4_554 6_554 ?
Sm1 Mn9 Sm1 107.1(3) 5_554 6_554 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.82
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.258
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.853
