# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1053249'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 Se4 Sn'
_chemical_formula_weight         709.21

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.5819(14)
_cell_length_b                   9.2554(13)
_cell_length_c                   12.460(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.276(11)
_cell_angle_gamma                90
_cell_volume                     902.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1803
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      25.77

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.221
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    27.423
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14668
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.604
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2071
_reflns_number_gt                1545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00041(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2071
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.09452(8) 0.88278(6) 0.84414(5) 0.02489(18) Uani 1 1 d . . . . .
Ba2 Ba 1.46629(8) 0.84690(7) 0.65916(5) 0.02814(18) Uani 1 1 d . . . . .
Sn1 Sn 0.80652(9) 0.81391(7) 0.49326(6) 0.02152(19) Uani 1 1 d . . . . .
Se1 Se 0.76294(14) 0.88297(10) 0.28798(9) 0.0247(2) Uani 1 1 d . . . . .
Se2 Se 0.76234(14) 1.02126(10) 0.60919(8) 0.0239(3) Uani 1 1 d . . . . .
Se3 Se 1.09046(13) 0.68958(10) 0.60664(9) 0.0233(2) Uani 1 1 d . . . . .
Se4 Se 0.57761(14) 0.62915(12) 0.45674(10) 0.0320(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Se1 3.2501(12) 3_776 ?
Ba1 Se3 3.3528(13) 4_576 ?
Ba1 Se2 3.3878(13) . ?
Ba1 Se3 3.4293(12) 2_756 ?
Ba1 Se3 3.4454(12) . ?
Ba1 Se2 3.5292(12) 2_746 ?
Ba1 Se1 3.6055(13) 4_576 ?
Ba1 Se4 3.6786(14) 2_756 ?
Ba1 Se4 3.7929(15) 4_676 ?
Ba1 Ba2 4.4506(11) 4_576 ?
Ba2 Se1 3.1975(12) 4_676 ?
Ba2 Se2 3.2784(13) 1_655 ?
Ba2 Se2 3.3353(13) 3_776 ?
Ba2 Se3 3.3490(13) . ?
Ba2 Se1 3.4088(13) 3_776 ?
Ba2 Se4 3.4348(14) 4_676 ?
Ba2 Se4 3.6492(14) 1_655 ?
Ba2 Sn1 3.9099(10) 3_776 ?
Ba2 Ba1 4.4505(11) 4_575 ?
Sn1 Se4 2.5010(13) . ?
Sn1 Se1 2.5108(13) . ?
Sn1 Se2 2.5226(12) . ?
Sn1 Se3 2.5351(13) . ?
Sn1 Ba2 3.9099(10) 3_776 ?
Se1 Ba2 3.1975(12) 4_475 ?
Se1 Ba1 3.2501(12) 3_776 ?
Se1 Ba2 3.4088(13) 3_776 ?
Se1 Ba1 3.6054(13) 4_575 ?
Se2 Ba2 3.2784(13) 1_455 ?
Se2 Ba2 3.3353(13) 3_776 ?
Se2 Ba1 3.5292(12) 2_756 ?
Se3 Ba1 3.3527(13) 4_575 ?
Se3 Ba1 3.4293(12) 2_746 ?
Se4 Ba2 3.4347(14) 4_475 ?
Se4 Ba2 3.6492(14) 1_455 ?
Se4 Ba1 3.6786(14) 2_746 ?
Se4 Ba1 3.7929(15) 4_475 ?

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 Ba1 Se3 141.66(3) 3_776 4_576 ?
Se1 Ba1 Se2 70.62(3) 3_776 . ?
Se3 Ba1 Se2 125.17(3) 4_576 . ?
Se1 Ba1 Se3 80.59(3) 3_776 2_756 ?
Se3 Ba1 Se3 78.44(3) 4_576 2_756 ?
Se2 Ba1 Se3 63.53(3) . 2_756 ?
Se1 Ba1 Se3 77.54(3) 3_776 . ?
Se3 Ba1 Se3 137.20(2) 4_576 . ?
Se2 Ba1 Se3 75.31(3) . . ?
Se3 Ba1 Se3 137.85(2) 2_756 . ?
Se1 Ba1 Se2 122.54(3) 3_776 2_746 ?
Se3 Ba1 Se2 78.02(3) 4_576 2_746 ?
Se2 Ba1 Se2 127.83(3) . 2_746 ?
Se3 Ba1 Se2 155.63(3) 2_756 2_746 ?
Se3 Ba1 Se2 61.93(3) . 2_746 ?
Se1 Ba1 Se1 142.02(2) 3_776 4_576 ?
Se3 Ba1 Se1 74.29(3) 4_576 4_576 ?
Se2 Ba1 Se1 76.93(3) . 4_576 ?
Se3 Ba1 Se1 102.31(3) 2_756 4_576 ?
Se3 Ba1 Se1 75.57(3) . 4_576 ?
Se2 Ba1 Se1 65.08(3) 2_746 4_576 ?
Se1 Ba1 Se4 65.50(3) 3_776 2_756 ?
Se3 Ba1 Se4 77.16(3) 4_576 2_756 ?
Se2 Ba1 Se4 119.13(3) . 2_756 ?
Se3 Ba1 Se4 69.39(3) 2_756 2_756 ?
Se3 Ba1 Se4 129.48(3) . 2_756 ?
Se2 Ba1 Se4 111.02(3) 2_746 2_756 ?
Se1 Ba1 Se4 151.35(3) 4_576 2_756 ?
Se1 Ba1 Se4 67.97(3) 3_776 4_676 ?
Se3 Ba1 Se4 94.67(3) 4_576 4_676 ?
Se2 Ba1 Se4 137.23(3) . 4_676 ?
Se3 Ba1 Se4 118.29(3) 2_756 4_676 ?
Se3 Ba1 Se4 85.76(3) . 4_676 ?
Se2 Ba1 Se4 70.00(3) 2_746 4_676 ?
Se1 Ba1 Se4 135.02(3) 4_576 4_676 ?
Se4 Ba1 Se4 49.60(3) 2_756 4_676 ?
Se1 Ba1 Ba2 118.86(3) 3_776 4_576 ?
Se3 Ba1 Ba2 48.35(2) 4_576 4_576 ?
Se2 Ba1 Ba2 170.48(3) . 4_576 ?
Se3 Ba1 Ba2 117.03(3) 2_756 4_576 ?
Se3 Ba1 Ba2 105.07(3) . 4_576 ?
Se2 Ba1 Ba2 47.71(2) 2_746 4_576 ?
Se1 Ba1 Ba2 93.88(2) 4_576 4_576 ?
Se4 Ba1 Ba2 68.23(2) 2_756 4_576 ?
Se4 Ba1 Ba2 51.80(2) 4_676 4_576 ?
Se1 Ba2 Se2 84.47(3) 4_676 1_655 ?
Se1 Ba2 Se2 139.95(3) 4_676 3_776 ?
Se2 Ba2 Se2 79.16(3) 1_655 3_776 ?
Se1 Ba2 Se3 108.23(3) 4_676 . ?
Se2 Ba2 Se3 159.43(3) 1_655 . ?
Se2 Ba2 Se3 80.84(3) 3_776 . ?
Se1 Ba2 Se1 142.62(2) 4_676 3_776 ?
Se2 Ba2 Se1 103.27(3) 1_655 3_776 ?
Se2 Ba2 Se1 77.12(3) 3_776 3_776 ?
Se3 Ba2 Se1 76.74(3) . 3_776 ?
Se1 Ba2 Se4 71.96(3) 4_676 4_676 ?
Se2 Ba2 Se4 106.26(3) 1_655 4_676 ?
Se2 Ba2 Se4 147.83(3) 3_776 4_676 ?
Se3 Ba2 Se4 93.27(3) . 4_676 ?
Se1 Ba2 Se4 70.77(3) 3_776 4_676 ?
Se1 Ba2 Se4 66.35(3) 4_676 1_655 ?
Se2 Ba2 Se4 72.36(3) 1_655 1_655 ?
Se2 Ba2 Se4 73.89(3) 3_776 1_655 ?
Se3 Ba2 Se4 97.45(3) . 1_655 ?
Se1 Ba2 Se4 150.98(3) 3_776 1_655 ?
Se4 Ba2 Se4 138.25(3) 4_676 1_655 ?
Se1 Ba2 Sn1 166.47(3) 4_676 3_776 ?
Se2 Ba2 Sn1 82.45(3) 1_655 3_776 ?
Se2 Ba2 Sn1 39.77(2) 3_776 3_776 ?
Se3 Ba2 Sn1 85.29(3) . 3_776 ?
Se1 Ba2 Sn1 39.38(2) 3_776 3_776 ?
Se4 Ba2 Sn1 108.53(3) 4_676 3_776 ?
Se4 Ba2 Sn1 112.48(3) 1_655 3_776 ?
Se1 Ba2 Ba1 105.01(3) 4_676 4_575 ?
Se2 Ba2 Ba1 113.46(3) 1_655 4_575 ?
Se2 Ba2 Ba1 51.51(2) 3_776 4_575 ?
Se3 Ba2 Ba1 48.42(2) . 4_575 ?
Se1 Ba2 Ba1 105.03(3) 3_776 4_575 ?
Se4 Ba2 Ba1 139.75(3) 4_676 4_575 ?
Se4 Ba2 Ba1 54.77(2) 1_655 4_575 ?
Sn1 Ba2 Ba1 83.46(2) 3_776 4_575 ?
Se4 Sn1 Se1 102.23(4) . . ?
Se4 Sn1 Se2 109.43(5) . . ?
Se1 Sn1 Se2 113.27(4) . . ?
Se4 Sn1 Se3 107.11(4) . . ?
Se1 Sn1 Se3 112.93(4) . . ?
Se2 Sn1 Se3 111.26(4) . . ?
Se4 Sn1 Ba2 101.07(4) . 3_776 ?
Se1 Sn1 Ba2 59.48(3) . 3_776 ?
Se2 Sn1 Ba2 57.75(3) . 3_776 ?
Se3 Sn1 Ba2 151.83(3) . 3_776 ?
Sn1 Se1 Ba2 95.53(4) . 4_475 ?
Sn1 Se1 Ba1 139.15(4) . 3_776 ?
Ba2 Se1 Ba1 125.27(4) 4_475 3_776 ?
Sn1 Se1 Ba2 81.14(3) . 3_776 ?
Ba2 Se1 Ba2 100.45(3) 4_475 3_776 ?
Ba1 Se1 Ba2 88.62(3) 3_776 3_776 ?
Sn1 Se1 Ba1 81.58(3) . 4_575 ?
Ba2 Se1 Ba1 92.61(3) 4_475 4_575 ?
Ba1 Se1 Ba1 97.01(3) 3_776 4_575 ?
Ba2 Se1 Ba1 159.22(4) 3_776 4_575 ?
Sn1 Se2 Ba2 92.57(4) . 1_455 ?
Sn1 Se2 Ba2 82.49(3) . 3_776 ?
Ba2 Se2 Ba2 100.84(3) 1_455 3_776 ?
Sn1 Se2 Ba1 86.32(3) . . ?
Ba2 Se2 Ba1 95.29(3) 1_455 . ?
Ba2 Se2 Ba1 160.72(4) 3_776 . ?
Sn1 Se2 Ba1 133.75(4) . 2_756 ?
Ba2 Se2 Ba1 132.83(4) 1_455 2_756 ?
Ba2 Se2 Ba1 80.78(3) 3_776 2_756 ?
Ba1 Se2 Ba1 95.97(3) . 2_756 ?
Sn1 Se3 Ba2 122.64(4) . . ?
Sn1 Se3 Ba1 86.57(3) . 4_575 ?
Ba2 Se3 Ba1 83.23(3) . 4_575 ?
Sn1 Se3 Ba1 93.78(4) . 2_746 ?
Ba2 Se3 Ba1 143.56(4) . 2_746 ?
Ba1 Se3 Ba1 101.56(3) 4_575 2_746 ?
Sn1 Se3 Ba1 84.89(4) . . ?
Ba2 Se3 Ba1 86.43(3) . . ?
Ba1 Se3 Ba1 160.23(3) 4_575 . ?
Ba1 Se3 Ba1 96.78(3) 2_746 . ?
Sn1 Se4 Ba2 90.08(4) . 4_475 ?
Sn1 Se4 Ba2 84.60(4) . 1_455 ?
Ba2 Se4 Ba2 132.44(4) 4_475 1_455 ?
Sn1 Se4 Ba1 88.59(4) . 2_746 ?
Ba2 Se4 Ba1 124.35(4) 4_475 2_746 ?
Ba2 Se4 Ba1 102.78(3) 1_455 2_746 ?
Sn1 Se4 Ba1 138.12(5) . 4_475 ?
Ba2 Se4 Ba1 79.98(3) 4_475 4_475 ?
Ba2 Se4 Ba1 73.43(3) 1_455 4_475 ?
Ba1 Se4 Ba1 130.40(3) 2_746 4_475 ?


_refine_diff_density_max         2.427
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.325

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1053250'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Ge S3'
_chemical_formula_weight         306.11

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'
Ge Ge 0.1547 1.8001 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.372(6)
_cell_length_b                   5.7611(17)
_cell_length_c                   13.420(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.72(2)
_cell_angle_gamma                90
_cell_volume                     1070.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1492
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      22.89

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.798
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    13.917
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8943
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.470
_diffrn_reflns_theta_max         24.963
_diffrn_reflns_theta_full        24.963
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1832
_reflns_number_gt                1280
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+1.5817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00151(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1832
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.42536(8) 0.3408(2) 0.23350(7) 0.0129(3) Uani 1 1 d . . . . .
S1 S 0.3211(2) 0.2559(5) 0.06649(18) 0.0166(7) Uani 1 1 d . . . . .
S3 S 0.4239(2) 0.7366(5) 0.2387(2) 0.0183(7) Uani 1 1 d . . . . .
S6 S 0.3996(2) 0.2490(5) 0.3755(2) 0.0224(8) Uani 1 1 d . . . . .
Ge2 Ge 0.07494(9) 0.6558(2) 0.30686(7) 0.0146(3) Uani 1 1 d . . . . .
S2 S 0.1796(2) 0.7382(5) 0.24397(19) 0.0201(7) Uani 1 1 d . . . . .
S4 S 0.0755(2) 0.2589(5) 0.31428(19) 0.0168(7) Uani 1 1 d . . . . .
S5 S 0.1010(2) 0.7493(5) 0.47437(19) 0.0228(8) Uani 1 1 d . . . . .
Ba1 Ba 0.13669(6) 0.24062(11) 0.10630(5) 0.0238(2) Uani 1 1 d . . . . .
Ba2 Ba 0.36274(5) 0.74706(11) 0.46956(5) 0.0230(2) 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
Ge1 S1 2.171(3) . ?
Ge1 S6 2.173(3) . ?
Ge1 S3 2.262(3) 2_645 ?
Ge1 S3 2.282(3) . ?
S1 Ba1 3.106(3) . ?
S1 Ba2 3.320(3) 4_575 ?
S1 Ba2 3.350(3) 4_565 ?
S3 Ge1 2.262(3) 2_655 ?
S3 Ba2 3.315(3) 4_575 ?
S3 Ba2 3.608(3) . ?
S6 Ba2 3.282(3) . ?
S6 Ba2 3.301(3) 1_545 ?
S6 Ba2 3.328(4) 3_666 ?
Ge2 S2 2.169(3) . ?
Ge2 S5 2.173(3) . ?
Ge2 S4 2.254(3) 2 ?
Ge2 S4 2.289(3) . ?
S2 Ba2 3.114(3) . ?
S2 Ba1 3.318(3) . ?
S2 Ba1 3.342(3) 1_565 ?
S4 Ge2 2.254(3) 2_545 ?
S4 Ba1 3.312(3) . ?
S4 Ba1 3.611(3) 4_566 ?
S5 Ba1 3.250(3) 4_566 ?
S5 Ba1 3.331(4) 2 ?
S5 Ba1 3.351(3) 4_576 ?
Ba1 S5 3.250(3) 4_565 ?
Ba1 S5 3.331(4) 2_545 ?
Ba1 S2 3.342(3) 1_545 ?
Ba1 S5 3.351(3) 4_575 ?
Ba1 S4 3.612(3) 4_565 ?
Ba1 Ba1 4.804(2) 3 ?
Ba2 S6 3.301(3) 1_565 ?
Ba2 S3 3.315(3) 4_576 ?
Ba2 S1 3.320(3) 4_576 ?
Ba2 S6 3.328(4) 3_666 ?
Ba2 S1 3.350(3) 4_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ge1 S6 121.13(13) . . ?
S1 Ge1 S3 110.79(11) . 2_645 ?
S6 Ge1 S3 110.73(11) . 2_645 ?
S1 Ge1 S3 104.11(10) . . ?
S6 Ge1 S3 102.05(11) . . ?
S3 Ge1 S3 106.43(11) 2_645 . ?
Ge1 S1 Ba1 98.55(9) . . ?
Ge1 S1 Ba2 91.66(9) . 4_575 ?
Ba1 S1 Ba2 115.94(9) . 4_575 ?
Ge1 S1 Ba2 114.58(11) . 4_565 ?
Ba1 S1 Ba2 112.62(8) . 4_565 ?
Ba2 S1 Ba2 119.48(8) 4_575 4_565 ?
Ge1 S3 Ge1 104.31(13) 2_655 . ?
Ge1 S3 Ba2 87.60(9) 2_655 4_575 ?
Ge1 S3 Ba2 89.83(8) . 4_575 ?
Ge1 S3 Ba2 118.94(9) 2_655 . ?
Ge1 S3 Ba2 93.01(9) . . ?
Ba2 S3 Ba2 151.49(10) 4_575 . ?
Ge1 S6 Ba2 104.60(10) . . ?
Ge1 S6 Ba2 132.49(11) . 1_545 ?
Ba2 S6 Ba2 122.11(8) . 1_545 ?
Ge1 S6 Ba2 88.75(11) . 3_666 ?
Ba2 S6 Ba2 94.57(8) . 3_666 ?
Ba2 S6 Ba2 95.23(8) 1_545 3_666 ?
S2 Ge2 S5 120.88(12) . . ?
S2 Ge2 S4 111.33(11) . 2 ?
S5 Ge2 S4 110.61(12) . 2 ?
S2 Ge2 S4 104.25(11) . . ?
S5 Ge2 S4 101.95(10) . . ?
S4 Ge2 S4 106.13(10) 2 . ?
Ge2 S2 Ba2 97.79(9) . . ?
Ge2 S2 Ba1 91.48(10) . . ?
Ba2 S2 Ba1 115.66(9) . . ?
Ge2 S2 Ba1 113.74(11) . 1_565 ?
Ba2 S2 Ba1 113.68(9) . 1_565 ?
Ba1 S2 Ba1 119.78(7) . 1_565 ?
Ge2 S4 Ge2 104.41(12) 2_545 . ?
Ge2 S4 Ba1 87.79(8) 2_545 . ?
Ge2 S4 Ba1 89.55(9) . . ?
Ge2 S4 Ba1 119.05(11) 2_545 4_566 ?
Ge2 S4 Ba1 92.34(8) . 4_566 ?
Ba1 S4 Ba1 151.53(10) . 4_566 ?
Ge2 S5 Ba1 105.07(10) . 4_566 ?
Ge2 S5 Ba1 88.63(10) . 2 ?
Ba1 S5 Ba1 93.77(8) 4_566 2 ?
Ge2 S5 Ba1 132.73(11) . 4_576 ?
Ba1 S5 Ba1 121.57(7) 4_566 4_576 ?
Ba1 S5 Ba1 95.15(8) 2 4_576 ?
S1 Ba1 S5 83.20(8) . 4_565 ?
S1 Ba1 S4 139.34(7) . . ?
S5 Ba1 S4 116.39(7) 4_565 . ?
S1 Ba1 S2 95.47(8) . . ?
S5 Ba1 S2 178.41(8) 4_565 . ?
S4 Ba1 S2 64.14(7) . . ?
S1 Ba1 S5 153.93(6) . 2_545 ?
S5 Ba1 S5 86.23(8) 4_565 2_545 ?
S4 Ba1 S5 66.45(7) . 2_545 ?
S2 Ba1 S5 95.34(7) . 2_545 ?
S1 Ba1 S2 98.26(8) . 1_545 ?
S5 Ba1 S2 59.67(6) 4_565 1_545 ?
S4 Ba1 S2 67.78(7) . 1_545 ?
S2 Ba1 S2 119.78(7) . 1_545 ?
S5 Ba1 S2 96.80(7) 2_545 1_545 ?
S1 Ba1 S5 80.58(8) . 4_575 ?
S5 Ba1 S5 121.57(7) 4_565 4_575 ?
S4 Ba1 S5 112.10(7) . 4_575 ?
S2 Ba1 S5 58.93(6) . 4_575 ?
S5 Ba1 S5 84.85(8) 2_545 4_575 ?
S2 Ba1 S5 178.06(8) 1_545 4_575 ?
S1 Ba1 S4 68.95(7) . 4_565 ?
S5 Ba1 S4 60.43(7) 4_565 4_565 ?
S4 Ba1 S4 151.52(10) . 4_565 ?
S2 Ba1 S4 119.92(7) . 4_565 ?
S5 Ba1 S4 85.11(7) 2_545 4_565 ?
S2 Ba1 S4 119.76(7) 1_545 4_565 ?
S5 Ba1 S4 61.32(6) 4_575 4_565 ?
S1 Ba1 Ba1 122.87(5) . 3 ?
S5 Ba1 Ba1 43.78(6) 4_565 3 ?
S4 Ba1 Ba1 91.35(6) . 3 ?
S2 Ba1 Ba1 137.79(6) . 3 ?
S5 Ba1 Ba1 42.45(5) 2_545 3 ?
S2 Ba1 Ba1 74.96(6) 1_545 3 ?
S5 Ba1 Ba1 106.98(6) 4_575 3 ?
S4 Ba1 Ba1 66.87(5) 4_565 3 ?
S2 Ba2 S6 81.13(8) . . ?
S2 Ba2 S6 82.84(7) . 1_565 ?
S6 Ba2 S6 122.11(8) . 1_565 ?
S2 Ba2 S3 140.27(8) . 4_576 ?
S6 Ba2 S3 115.42(7) . 4_576 ?
S6 Ba2 S3 112.17(7) 1_565 4_576 ?
S2 Ba2 S1 98.54(8) . 4_576 ?
S6 Ba2 S1 178.47(7) . 4_576 ?
S6 Ba2 S1 59.25(7) 1_565 4_576 ?
S3 Ba2 S1 63.92(7) 4_576 4_576 ?
S2 Ba2 S6 153.09(7) . 3_666 ?
S6 Ba2 S6 85.43(8) . 3_666 ?
S6 Ba2 S6 84.77(8) 1_565 3_666 ?
S3 Ba2 S6 66.64(7) 4_576 3_666 ?
S1 Ba2 S6 95.46(7) 4_576 3_666 ?
S2 Ba2 S1 96.83(7) . 4_566 ?
S6 Ba2 S1 59.14(7) . 4_566 ?
S6 Ba2 S1 178.58(7) 1_565 4_566 ?
S3 Ba2 S1 67.24(7) 4_576 4_566 ?
S1 Ba2 S1 119.48(8) 4_576 4_566 ?
S6 Ba2 S1 96.09(7) 3_666 4_566 ?
S2 Ba2 S3 68.12(8) . . ?
S6 Ba2 S3 60.14(7) . . ?
S6 Ba2 S3 62.23(7) 1_565 . ?
S3 Ba2 S3 151.61(10) 4_576 . ?
S1 Ba2 S3 121.15(7) 4_576 . ?
S6 Ba2 S3 84.97(7) 3_666 . ?
S1 Ba2 S3 118.94(7) 4_566 . ?


_refine_diff_density_max         1.053
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.265

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1053251'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ge Mg2 Se4'
_chemical_formula_weight         437.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   13.50(3)
_cell_length_b                   7.851(15)
_cell_length_c                   6.366(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     675(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    610
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.65

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.302
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    26.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4252
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3027
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             633
_reflns_number_gt                443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0094P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00181(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         633
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.09285(8) 0.7500 0.77730(17) 0.0111(3) Uani 1 2 d S T P . .
Se2 Se 0.16829(6) 0.51550(8) 0.24579(14) 0.0115(2) Uani 1 1 d . . . . .
Se3 Se -0.07089(8) 0.7500 0.25245(18) 0.0116(3) Uani 1 2 d S T P . .
Ge1 Ge 0.08863(9) 0.7500 0.41066(18) 0.0093(3) Uani 1 2 d S T P . .
Mg1 Mg -0.2305(3) 0.7500 0.5052(6) 0.0137(9) Uani 1 2 d S T P . .
Mg2 Mg 0.0000 0.5000 0.0000 0.0154(9) Uani 1 2 d S . P . .


_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
Se1 Ge1 2.335(5) . ?
Se1 Mg2 2.726(3) 4_556 ?
Se1 Mg2 2.726(3) 1_556 ?
Se1 Mg1 2.758(6) 6_657 ?
Se2 Ge1 2.376(3) . ?
Se2 Mg1 2.750(4) 5_566 ?
Se2 Mg2 2.761(5) . ?
Se2 Mg1 2.795(4) 6_656 ?
Se3 Ge1 2.377(5) . ?
Se3 Mg1 2.689(6) . ?
Se3 Mg2 2.711(3) . ?
Se3 Mg2 2.711(3) 4 ?
Ge1 Se2 2.376(3) 8_575 ?
Mg1 Se2 2.750(4) 4_556 ?
Mg1 Se2 2.750(4) 5_566 ?
Mg1 Se1 2.758(6) 6_557 ?
Mg1 Se2 2.795(4) 6_556 ?
Mg1 Se2 2.795(4) 3_465 ?
Mg2 Se3 2.711(3) 5_565 ?
Mg2 Se1 2.726(3) 5_566 ?
Mg2 Se1 2.726(3) 1_554 ?
Mg2 Se2 2.761(5) 5_565 ?

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
Ge1 Se1 Mg2 120.57(7) . 4_556 ?
Ge1 Se1 Mg2 120.57(7) . 1_556 ?
Mg2 Se1 Mg2 92.09(14) 4_556 1_556 ?
Ge1 Se1 Mg1 121.53(12) . 6_657 ?
Mg2 Se1 Mg1 97.85(12) 4_556 6_657 ?
Mg2 Se1 Mg1 97.85(12) 1_556 6_657 ?
Ge1 Se2 Mg1 118.09(15) . 5_566 ?
Ge1 Se2 Mg2 84.96(11) . . ?
Mg1 Se2 Mg2 122.98(9) 5_566 . ?
Ge1 Se2 Mg1 87.91(15) . 6_656 ?
Mg1 Se2 Mg1 132.82(11) 5_566 6_656 ?
Mg2 Se2 Mg1 96.16(14) . 6_656 ?
Ge1 Se3 Mg1 118.18(18) . . ?
Ge1 Se3 Mg2 86.07(10) . . ?
Mg1 Se3 Mg2 129.61(7) . . ?
Ge1 Se3 Mg2 86.07(10) . 4 ?
Mg1 Se3 Mg2 129.61(7) . 4 ?
Mg2 Se3 Mg2 92.76(14) . 4 ?
Se1 Ge1 Se2 115.50(7) . . ?
Se1 Ge1 Se2 115.50(7) . 8_575 ?
Se2 Ge1 Se2 101.55(15) . 8_575 ?
Se1 Ge1 Se3 116.46(9) . . ?
Se2 Ge1 Se3 102.87(10) . . ?
Se2 Ge1 Se3 102.87(10) 8_575 . ?
Se3 Mg1 Se2 95.76(14) . 4_556 ?
Se3 Mg1 Se2 95.76(14) . 5_566 ?
Se2 Mg1 Se2 98.58(19) 4_556 5_566 ?
Se3 Mg1 Se1 173.38(16) . 6_557 ?
Se2 Mg1 Se1 88.55(13) 4_556 6_557 ?
Se2 Mg1 Se1 88.55(13) 5_566 6_557 ?
Se3 Mg1 Se2 92.84(16) . 6_556 ?
Se2 Mg1 Se2 168.02(13) 4_556 6_556 ?
Se2 Mg1 Se2 88.83(14) 5_566 6_556 ?
Se1 Mg1 Se2 82.19(15) 6_557 6_556 ?
Se3 Mg1 Se2 92.84(16) . 3_465 ?
Se2 Mg1 Se2 88.83(14) 4_556 3_465 ?
Se2 Mg1 Se2 168.02(13) 5_566 3_465 ?
Se1 Mg1 Se2 82.19(15) 6_557 3_465 ?
Se2 Mg1 Se2 82.41(17) 6_556 3_465 ?
Se3 Mg2 Se3 180.0 5_565 . ?
Se3 Mg2 Se1 87.10(14) 5_565 5_566 ?
Se3 Mg2 Se1 92.90(14) . 5_566 ?
Se3 Mg2 Se1 92.90(14) 5_565 1_554 ?
Se3 Mg2 Se1 87.10(14) . 1_554 ?
Se1 Mg2 Se1 180.0 5_566 1_554 ?
Se3 Mg2 Se2 94.44(11) 5_565 . ?
Se3 Mg2 Se2 85.56(11) . . ?
Se1 Mg2 Se2 96.62(11) 5_566 . ?
Se1 Mg2 Se2 83.38(11) 1_554 . ?
Se3 Mg2 Se2 85.56(11) 5_565 5_565 ?
Se3 Mg2 Se2 94.44(11) . 5_565 ?
Se1 Mg2 Se2 83.38(11) 5_566 5_565 ?
Se1 Mg2 Se2 96.62(11) 1_554 5_565 ?
Se2 Mg2 Se2 180.0 . 5_565 ?


_refine_diff_density_max         1.247
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.218

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1410781'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Cd Se4 Sn'
_chemical_formula_weight         684.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   22.381(14)
_cell_length_b                   22.711(14)
_cell_length_c                   13.588(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6907(7)
_cell_formula_units_Z            32
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1133
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.265
_exptl_crystal_F_000             9280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    26.586
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1369
_exptl_absorpt_correction_T_max  0.3237
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8593
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             2910
_reflns_number_gt                1797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_max     0.919
_reflns_Friedel_fraction_full    0.919

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0000163(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.03(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2910
_refine_ls_number_parameters     129
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.2500 0.2500 0.6253(4) 0.0169(7) Uani 1 2 d S T P . .
Ba2 Ba 0.25144(13) 0.50221(4) 0.6264(3) 0.0190(6) Uani 1 1 d . . . . .
Ba3 Ba 0.2500 0.7500 0.6293(4) 0.0175(6) Uani 1 2 d S T P . .
Sn1 Sn 0.11368(9) 0.12443(13) 0.62943(12) 0.0152(4) Uani 1 1 d . . . . .
Cd1 Cd 0.38742(11) 0.12439(15) 0.63031(15) 0.0241(5) Uani 1 1 d . . . . .
Sn2 Sn 0.18227(9) 0.37545(14) 0.33745(13) 0.0161(4) Uani 1 1 d . . . . .
Se1 Se 0.21116(13) 0.3767(2) 0.5149(2) 0.0164(7) Uani 1 1 d . . . . .
Cd2 Cd 0.17571(10) 0.62491(16) 0.41243(14) 0.0252(5) Uani 1 1 d . . . . .
Se2 Se 0.21819(11) 0.6258(2) 0.7464(2) 0.0170(9) Uani 1 1 d . . . . .
Se3 Se 0.1214(2) 0.53783(18) 0.5147(4) 0.0182(10) Uani 1 1 d . . . . .
Se4 Se 0.1201(2) 0.21173(18) 0.5142(3) 0.0177(11) Uani 1 1 d . . . . .
Se5 Se 0.28289(12) 0.6268(2) 0.5054(2) 0.0187(8) Uani 1 1 d . . . . .
Se6 Se 0.37198(19) 0.53782(18) 0.7620(4) 0.0182(11) Uani 1 1 d . . . . .
Se7 Se 0.3704(2) 0.21132(18) 0.7612(3) 0.0184(11) Uani 1 1 d . . . . .
Se8 Se 0.20925(12) 0.1246(2) 0.7309(2) 0.0168(8) 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 Se8 3.317(6) 14 ?
Ba1 Se8 3.317(6) . ?
Ba1 Se1 3.360(6) 14 ?
Ba1 Se1 3.360(6) . ?
Ba1 Se7 3.383(6) 14 ?
Ba1 Se7 3.383(6) . ?
Ba1 Se4 3.389(5) . ?
Ba1 Se4 3.389(5) 14 ?
Ba2 Se8 3.330(5) 14 ?
Ba2 Se2 3.330(6) . ?
Ba2 Se5 3.347(6) . ?
Ba2 Se1 3.351(6) . ?
Ba2 Se6 3.365(6) . ?
Ba2 Se3 3.380(6) . ?
Ba2 Se7 3.397(6) 12_554 ?
Ba2 Se4 3.428(6) 4 ?
Ba3 Se2 3.316(6) 14_565 ?
Ba3 Se2 3.316(6) . ?
Ba3 Se5 3.348(6) . ?
Ba3 Se5 3.348(6) 14_565 ?
Ba3 Se6 3.390(5) 11_464 ?
Ba3 Se6 3.390(5) 12_554 ?
Ba3 Se3 3.393(6) 3_565 ?
Ba3 Se3 3.393(6) 4 ?
Sn1 Se5 2.490(4) 15_455 ?
Sn1 Se7 2.529(5) 11_454 ?
Sn1 Se4 2.530(5) . ?
Sn1 Se8 2.545(3) . ?
Cd1 Se2 2.565(4) 7_554 ?
Cd1 Se7 2.684(6) . ?
Cd1 Se4 2.700(6) 3 ?
Cd1 Se1 2.707(4) 14 ?
Sn2 Se1 2.497(4) . ?
Sn2 Se3 2.526(5) 8_544 ?
Sn2 Se6 2.531(5) 10_564 ?
Sn2 Se2 2.548(3) 10_564 ?
Se1 Cd1 2.707(4) 14 ?
Cd2 Se8 2.578(4) 5_554 ?
Cd2 Se6 2.684(6) 11_464 ?
Cd2 Se3 2.705(6) . ?
Cd2 Se5 2.712(3) . ?
Se2 Sn2 2.549(3) 10_565 ?
Se2 Cd1 2.565(4) 15_455 ?
Se3 Sn2 2.526(5) 4 ?
Se3 Ba3 3.393(6) 11_464 ?
Se4 Cd1 2.700(6) 11_454 ?
Se4 Ba2 3.428(6) 8_544 ?
Se5 Sn1 2.490(4) 7_554 ?
Se6 Sn2 2.531(5) 10_565 ?
Se6 Cd2 2.684(6) 3_565 ?
Se6 Ba3 3.390(5) 3_565 ?
Se7 Sn1 2.529(5) 3 ?
Se7 Ba2 3.397(6) 16_545 ?
Se8 Cd2 2.578(4) 5_545 ?
Se8 Ba2 3.329(5) 14 ?

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
Se8 Ba1 Se8 128.7(2) 14 . ?
Se8 Ba1 Se1 149.03(5) 14 14 ?
Se8 Ba1 Se1 61.89(8) . 14 ?
Se8 Ba1 Se1 61.89(8) 14 . ?
Se8 Ba1 Se1 149.03(5) . . ?
Se1 Ba1 Se1 127.0(2) 14 . ?
Se8 Ba1 Se7 76.11(11) 14 14 ?
Se8 Ba1 Se7 76.57(12) . 14 ?
Se1 Ba1 Se7 132.24(10) 14 14 ?
Se1 Ba1 Se7 79.35(9) . 14 ?
Se8 Ba1 Se7 76.57(12) 14 . ?
Se8 Ba1 Se7 76.11(11) . . ?
Se1 Ba1 Se7 79.35(9) 14 . ?
Se1 Ba1 Se7 132.24(10) . . ?
Se7 Ba1 Se7 113.8(2) 14 . ?
Se8 Ba1 Se4 130.45(9) 14 . ?
Se8 Ba1 Se4 74.73(9) . . ?
Se1 Ba1 Se4 78.67(12) 14 . ?
Se1 Ba1 Se4 78.40(12) . . ?
Se7 Ba1 Se4 68.05(14) 14 . ?
Se7 Ba1 Se4 149.30(7) . . ?
Se8 Ba1 Se4 74.73(9) 14 14 ?
Se8 Ba1 Se4 130.45(9) . 14 ?
Se1 Ba1 Se4 78.40(12) 14 14 ?
Se1 Ba1 Se4 78.67(12) . 14 ?
Se7 Ba1 Se4 149.30(7) 14 14 ?
Se7 Ba1 Se4 68.05(14) . 14 ?
Se4 Ba1 Se4 127.1(2) . 14 ?
Se8 Ba2 Se2 125.41(18) 14 . ?
Se8 Ba2 Se5 152.26(14) 14 . ?
Se2 Ba2 Se5 64.85(9) . . ?
Se8 Ba2 Se1 61.86(9) 14 . ?
Se2 Ba2 Se1 151.40(13) . . ?
Se5 Ba2 Se1 123.59(17) . . ?
Se8 Ba2 Se6 76.27(12) 14 . ?
Se2 Ba2 Se6 73.06(11) . . ?
Se5 Ba2 Se6 84.09(10) . . ?
Se1 Ba2 Se6 131.88(12) . . ?
Se8 Ba2 Se3 128.76(12) 14 . ?
Se2 Ba2 Se3 79.97(10) . . ?
Se5 Ba2 Se3 76.00(12) . . ?
Se1 Ba2 Se3 76.64(13) . . ?
Se6 Ba2 Se3 151.45(7) . . ?
Se8 Ba2 Se7 74.75(10) 14 12_554 ?
Se2 Ba2 Se7 130.14(12) . 12_554 ?
Se5 Ba2 Se7 80.04(13) . 12_554 ?
Se1 Ba2 Se7 77.66(11) . 12_554 ?
Se6 Ba2 Se7 68.96(17) . 12_554 ?
Se3 Ba2 Se7 125.8(2) . 12_554 ?
Se8 Ba2 Se4 75.21(11) 14 4 ?
Se2 Ba2 Se4 77.37(13) . 4 ?
Se5 Ba2 Se4 131.45(12) . 4 ?
Se1 Ba2 Se4 78.79(10) . 4 ?
Se6 Ba2 Se4 113.68(17) . 4 ?
Se3 Ba2 Se4 68.07(16) . 4 ?
Se7 Ba2 Se4 148.04(7) 12_554 4 ?
Se2 Ba3 Se2 122.6(2) 14_565 . ?
Se2 Ba3 Se5 154.85(5) 14_565 . ?
Se2 Ba3 Se5 64.99(9) . . ?
Se2 Ba3 Se5 64.99(9) 14_565 14_565 ?
Se2 Ba3 Se5 154.85(5) . 14_565 ?
Se5 Ba3 Se5 119.6(2) . 14_565 ?
Se2 Ba3 Se6 128.52(9) 14_565 11_464 ?
Se2 Ba3 Se6 80.13(9) . 11_464 ?
Se5 Ba3 Se6 74.78(12) . 11_464 ?
Se5 Ba3 Se6 77.85(13) 14_565 11_464 ?
Se2 Ba3 Se6 80.13(9) 14_565 12_554 ?
Se2 Ba3 Se6 128.52(9) . 12_554 ?
Se5 Ba3 Se6 77.85(13) . 12_554 ?
Se5 Ba3 Se6 74.78(12) 14_565 12_554 ?
Se6 Ba3 Se6 123.9(2) 11_464 12_554 ?
Se2 Ba3 Se3 77.48(12) 14_565 3_565 ?
Se2 Ba3 Se3 72.32(11) . 3_565 ?
Se5 Ba3 Se3 83.38(9) . 3_565 ?
Se5 Ba3 Se3 131.34(10) 14_565 3_565 ?
Se6 Ba3 Se3 150.24(6) 11_464 3_565 ?
Se6 Ba3 Se3 69.03(14) 12_554 3_565 ?
Se2 Ba3 Se3 72.32(11) 14_565 4 ?
Se2 Ba3 Se3 77.48(12) . 4 ?
Se5 Ba3 Se3 131.34(10) . 4 ?
Se5 Ba3 Se3 83.39(9) 14_565 4 ?
Se6 Ba3 Se3 69.03(14) 11_464 4 ?
Se6 Ba3 Se3 150.24(6) 12_554 4 ?
Se3 Ba3 Se3 114.3(2) 3_565 4 ?
Se5 Sn1 Se7 118.13(18) 15_455 11_454 ?
Se5 Sn1 Se4 118.35(19) 15_455 . ?
Se7 Sn1 Se4 101.96(13) 11_454 . ?
Se5 Sn1 Se8 103.76(12) 15_455 . ?
Se7 Sn1 Se8 107.19(17) 11_454 . ?
Se4 Sn1 Se8 106.64(17) . . ?
Se2 Cd1 Se7 124.8(2) 7_554 . ?
Se2 Cd1 Se4 125.33(19) 7_554 3 ?
Se7 Cd1 Se4 93.77(12) . 3 ?
Se2 Cd1 Se1 99.41(12) 7_554 14 ?
Se7 Cd1 Se1 105.97(17) . 14 ?
Se4 Cd1 Se1 105.45(17) 3 14 ?
Se1 Sn2 Se3 120.69(19) . 8_544 ?
Se1 Sn2 Se6 120.43(19) . 10_564 ?
Se3 Sn2 Se6 103.07(13) 8_544 10_564 ?
Se1 Sn2 Se2 104.04(11) . 10_564 ?
Se3 Sn2 Se2 102.55(17) 8_544 10_564 ?
Se6 Sn2 Se2 103.37(16) 10_564 10_564 ?
Sn2 Se1 Cd1 110.38(14) . 14 ?
Sn2 Se1 Ba2 121.1(2) . . ?
Cd1 Se1 Ba2 88.02(15) 14 . ?
Sn2 Se1 Ba1 119.2(2) . . ?
Cd1 Se1 Ba1 86.80(15) 14 . ?
Ba2 Se1 Ba1 117.19(13) . . ?
Se8 Cd2 Se6 127.9(2) 5_554 11_464 ?
Se8 Cd2 Se3 128.3(2) 5_554 . ?
Se6 Cd2 Se3 94.58(12) 11_464 . ?
Se8 Cd2 Se5 100.85(12) 5_554 . ?
Se6 Cd2 Se5 98.63(16) 11_464 . ?
Se3 Cd2 Se5 99.74(16) . . ?
Sn2 Se2 Cd1 105.76(13) 10_565 15_455 ?
Sn2 Se2 Ba3 93.14(14) 10_565 . ?
Cd1 Se2 Ba3 119.5(2) 15_455 . ?
Sn2 Se2 Ba2 91.89(15) 10_565 . ?
Cd1 Se2 Ba2 120.2(2) 15_455 . ?
Ba3 Se2 Ba2 115.73(13) . . ?
Sn2 Se3 Cd2 80.72(16) 4 . ?
Sn2 Se3 Ba2 114.98(17) 4 . ?
Cd2 Se3 Ba2 91.10(15) . . ?
Sn2 Se3 Ba3 91.75(14) 4 11_464 ?
Cd2 Se3 Ba3 105.44(16) . 11_464 ?
Ba2 Se3 Ba3 150.76(14) . 11_464 ?
Sn1 Se4 Cd1 81.80(16) . 11_454 ?
Sn1 Se4 Ba1 88.52(14) . . ?
Cd1 Se4 Ba1 111.26(16) 11_454 . ?
Sn1 Se4 Ba2 120.21(16) . 8_544 ?
Cd1 Se4 Ba2 86.56(13) 11_454 8_544 ?
Ba1 Se4 Ba2 148.78(14) . 8_544 ?
Sn1 Se5 Cd2 108.77(14) 7_554 . ?
Sn1 Se5 Ba2 118.8(2) 7_554 . ?
Cd2 Se5 Ba2 91.70(15) . . ?
Sn1 Se5 Ba3 121.0(2) 7_554 . ?
Cd2 Se5 Ba3 93.02(14) . . ?
Ba2 Se5 Ba3 114.42(13) . . ?
Sn2 Se6 Cd2 81.05(16) 10_565 3_565 ?
Sn2 Se6 Ba2 91.40(14) 10_565 . ?
Cd2 Se6 Ba2 105.13(15) 3_565 . ?
Sn2 Se6 Ba3 114.34(17) 10_565 3_565 ?
Cd2 Se6 Ba3 92.60(15) 3_565 3_565 ?
Ba2 Se6 Ba3 150.95(14) . 3_565 ?
Sn1 Se7 Cd1 82.13(16) 3 . ?
Sn1 Se7 Ba1 119.96(17) 3 . ?
Cd1 Se7 Ba1 86.69(14) . . ?
Sn1 Se7 Ba2 88.17(14) 3 16_545 ?
Cd1 Se7 Ba2 112.74(17) . 16_545 ?
Ba1 Se7 Ba2 148.56(14) . 16_545 ?
Sn1 Se8 Cd2 105.88(12) . 5_545 ?
Sn1 Se8 Ba1 89.89(14) . . ?
Cd2 Se8 Ba1 119.5(2) 5_545 . ?
Sn1 Se8 Ba2 89.40(15) . 14 ?
Cd2 Se8 Ba2 119.2(2) 5_545 14 ?
Ba1 Se8 Ba2 119.04(13) . 14 ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.237

