# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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. 
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data_h
_database_code_depnum_ccdc_archive 'CCDC 1902689'
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            BaMnSnS4
_chemical_melting_point          'not measured'
_chemical_formula_moiety         BaMnSnS4
_chemical_formula_sum            'Ba Mn S4 Sn'
_chemical_formula_weight         439.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   21.547(5)
_cell_length_b                   21.796(3)
_cell_length_c                   12.981(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6096(2)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4149
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.828
_exptl_crystal_F_000             6240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    10.974
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12649
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3476
_reflns_number_gt                2434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.994

_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       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0338P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3476
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ba3 Ba 0.5000 0.5000 0.50782(15) 0.0137(4) Uani 1 2 d S T P . .
Ba1 Ba 0.25097(4) 0.49786(3) 0.75942(16) 0.0138(4) Uani 1 1 d . . . . .
Ba2 Ba 0.2500 0.7500 0.75988(15) 0.0136(4) Uani 1 2 d S T P . .
Sn1 Sn 0.43053(5) 0.62505(6) 0.29797(6) 0.0117(2) Uani 1 1 d . . . . .
Sn2 Sn 0.38739(4) 0.62463(5) 0.75853(5) 0.0114(2) Uani 1 1 d . . . . .
Mn1 Mn 0.61106(10) 0.62404(13) 0.25565(16) 0.0182(4) Uani 1 1 d . . . . .
Mn2 Mn 0.32450(10) 0.62458(13) 0.47421(15) 0.0174(4) Uani 1 1 d . . . . .
S1 S 0.29523(18) 0.6244(4) 0.6531(2) 0.0125(8) Uani 1 1 d . . . . .
S2 S 0.53004(15) 0.6242(4) 0.3822(3) 0.0154(8) Uani 1 1 d . . . . .
S3 S 0.3767(2) 0.5410(4) 0.3762(5) 0.0137(16) Uani 1 1 d . . . . .
S4 S 0.3770(2) 0.7088(4) 0.3778(5) 0.0144(16) Uani 1 1 d . . . . .
S5 S 0.47091(15) 0.6238(3) 0.6399(2) 0.0149(7) Uani 1 1 d . . . . .
S6 S 0.3784(3) 0.7089(4) 0.8764(5) 0.0149(16) Uani 1 1 d . . . . .
S7 S 0.3770(2) 0.5421(4) 0.8792(5) 0.0141(16) Uani 1 1 d . . . . .
S8 S 0.45434(16) 0.6264(3) 0.1199(2) 0.0136(6) 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
Ba3 S2 3.226(7) 2_665 ?
Ba3 S2 3.226(7) . ?
Ba3 S5 3.257(6) . ?
Ba3 S5 3.257(6) 2_665 ?
Ba3 S4 3.274(6) 3_565 ?
Ba3 S4 3.274(6) 16_545 ?
Ba3 S3 3.283(6) . ?
Ba3 S3 3.283(6) 2_665 ?
Ba1 S2 3.230(7) 16_545 ?
Ba1 S1 3.229(7) . ?
Ba1 S5 3.248(6) 16_545 ?
Ba1 S4 3.248(6) 16_545 ?
Ba1 S3 3.253(6) 10_565 ?
Ba1 S8 3.252(6) 11_465 ?
Ba1 S7 3.274(6) . ?
Ba1 S6 3.292(6) 11_464 ?
Ba1 Sn2 4.0342(14) . ?
Ba2 S1 3.219(7) 14_565 ?
Ba2 S1 3.219(7) . ?
Ba2 S8 3.256(6) 12 ?
Ba2 S8 3.256(6) 11_465 ?
Ba2 S7 3.277(6) 11_464 ?
Ba2 S7 3.277(6) 12_554 ?
Ba2 S6 3.278(6) 14_565 ?
Ba2 S6 3.278(6) . ?
Ba2 Sn2 4.0287(12) . ?
Ba2 Sn2 4.0288(12) 14_565 ?
Sn1 S8 2.367(3) . ?
Sn1 S3 2.394(7) . ?
Sn1 S4 2.396(7) . ?
Sn1 S2 2.407(4) . ?
Sn1 Mn2 3.2333(19) . ?
Sn2 S5 2.369(3) . ?
Sn2 S7 2.397(7) . ?
Sn2 S6 2.399(7) . ?
Sn2 S1 2.412(4) . ?
Sn2 Mn1 3.258(2) 11_465 ?
Mn1 S2 2.397(4) . ?
Mn1 S7 2.481(8) 3_564 ?
Mn1 S8 2.498(4) 3_565 ?
Mn1 S6 2.495(8) 3_564 ?
Mn1 Sn2 3.258(2) 3_564 ?
Mn2 S1 2.406(4) . ?
Mn2 S5 2.486(4) 11_464 ?
Mn2 S3 2.491(7) . ?
Mn2 S4 2.494(7) . ?
S2 Ba1 3.230(7) 12_554 ?
S3 Ba1 3.253(6) 10_564 ?
S4 Ba1 3.249(6) 12_554 ?
S4 Ba3 3.274(6) 11_464 ?
S5 Mn2 2.486(4) 3_565 ?
S5 Ba1 3.248(6) 12_554 ?
S6 Mn1 2.495(8) 11_465 ?
S6 Ba1 3.292(6) 3_565 ?
S7 Mn1 2.481(8) 11_465 ?
S7 Ba2 3.277(6) 3_565 ?
S8 Mn1 2.498(4) 11_464 ?
S8 Ba1 3.252(6) 3_564 ?
S8 Ba2 3.256(6) 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
S2 Ba3 S2 119.3(2) 2_665 . ?
S2 Ba3 S5 157.29(7) 2_665 . ?
S2 Ba3 S5 67.00(10) . . ?
S2 Ba3 S5 67.00(10) 2_665 2_665 ?
S2 Ba3 S5 157.29(7) . 2_665 ?
S5 Ba3 S5 116.50(17) . 2_665 ?
S2 Ba3 S4 129.64(16) 2_665 3_565 ?
S2 Ba3 S4 80.95(14) . 3_565 ?
S5 Ba3 S4 71.56(14) . 3_565 ?
S5 Ba3 S4 79.38(16) 2_665 3_565 ?
S2 Ba3 S4 80.95(14) 2_665 16_545 ?
S2 Ba3 S4 129.64(16) . 16_545 ?
S5 Ba3 S4 79.38(16) . 16_545 ?
S5 Ba3 S4 71.56(14) 2_665 16_545 ?
S4 Ba3 S4 123.2(2) 3_565 16_545 ?
S2 Ba3 S3 78.64(17) 2_665 . ?
S2 Ba3 S3 70.79(14) . . ?
S5 Ba3 S3 83.84(14) . . ?
S5 Ba3 S3 130.93(15) 2_665 . ?
S4 Ba3 S3 148.16(8) 3_565 . ?
S4 Ba3 S3 69.25(18) 16_545 . ?
S2 Ba3 S3 70.79(14) 2_665 2_665 ?
S2 Ba3 S3 78.64(17) . 2_665 ?
S5 Ba3 S3 130.93(15) . 2_665 ?
S5 Ba3 S3 83.84(14) 2_665 2_665 ?
S4 Ba3 S3 69.25(18) 3_565 2_665 ?
S4 Ba3 S3 148.16(8) 16_545 2_665 ?
S3 Ba3 S3 117.3(2) . 2_665 ?
S2 Ba1 S1 123.73(16) 16_545 . ?
S2 Ba1 S5 67.08(10) 16_545 16_545 ?
S1 Ba1 S5 151.55(10) . 16_545 ?
S2 Ba1 S4 71.35(14) 16_545 16_545 ?
S1 Ba1 S4 76.10(17) . 16_545 ?
S5 Ba1 S4 84.56(14) 16_545 16_545 ?
S2 Ba1 S3 81.15(14) 16_545 10_565 ?
S1 Ba1 S3 132.17(17) . 10_565 ?
S5 Ba1 S3 72.43(14) 16_545 10_565 ?
S4 Ba1 S3 149.46(8) 16_545 10_565 ?
S2 Ba1 S8 149.82(9) 16_545 11_465 ?
S1 Ba1 S8 63.90(9) . 11_465 ?
S5 Ba1 S8 121.95(15) 16_545 11_465 ?
S4 Ba1 S8 134.64(16) 16_545 11_465 ?
S3 Ba1 S8 75.66(17) 10_565 11_465 ?
S2 Ba1 S7 131.28(15) 16_545 . ?
S1 Ba1 S7 72.95(14) . . ?
S5 Ba1 S7 80.94(16) 16_545 . ?
S4 Ba1 S7 69.85(18) 16_545 . ?
S3 Ba1 S7 123.8(2) 10_565 . ?
S8 Ba1 S7 78.40(15) 11_465 . ?
S2 Ba1 S6 78.73(17) 16_545 11_464 ?
S1 Ba1 S6 76.61(14) . 11_464 ?
S5 Ba1 S6 131.39(15) 16_545 11_464 ?
S4 Ba1 S6 116.6(2) 16_545 11_464 ?
S3 Ba1 S6 68.92(19) 10_565 11_464 ?
S8 Ba1 S6 75.08(14) 11_465 11_464 ?
S7 Ba1 S6 146.11(9) . 11_464 ?
S2 Ba1 Sn2 136.11(8) 16_545 . ?
S1 Ba1 Sn2 36.72(7) . . ?
S5 Ba1 Sn2 115.84(8) 16_545 . ?
S4 Ba1 Sn2 65.68(13) 16_545 . ?
S3 Ba1 Sn2 142.73(13) 10_565 . ?
S8 Ba1 Sn2 69.47(8) 11_465 . ?
S7 Ba1 Sn2 36.45(12) . . ?
S6 Ba1 Sn2 112.77(13) 11_464 . ?
S1 Ba2 S1 128.97(16) 14_565 . ?
S1 Ba2 S8 63.96(9) 14_565 12 ?
S1 Ba2 S8 144.79(8) . 12 ?
S1 Ba2 S8 144.79(8) 14_565 11_465 ?
S1 Ba2 S8 63.96(9) . 11_465 ?
S8 Ba2 S8 127.96(16) 12 11_465 ?
S1 Ba2 S7 76.70(17) 14_565 11_464 ?
S1 Ba2 S7 77.53(14) . 11_464 ?
S8 Ba2 S7 135.08(16) 12 11_464 ?
S8 Ba2 S7 75.29(14) 11_465 11_464 ?
S1 Ba2 S7 77.53(14) 14_565 12_554 ?
S1 Ba2 S7 76.71(17) . 12_554 ?
S8 Ba2 S7 75.29(14) 12 12_554 ?
S8 Ba2 S7 135.08(16) 11_465 12_554 ?
S7 Ba2 S7 117.7(2) 11_464 12_554 ?
S1 Ba2 S6 73.21(14) 14_565 14_565 ?
S1 Ba2 S6 133.35(17) . 14_565 ?
S8 Ba2 S6 79.72(15) 12 14_565 ?
S8 Ba2 S6 76.91(16) 11_465 14_565 ?
S7 Ba2 S6 68.45(18) 11_464 14_565 ?
S7 Ba2 S6 147.68(8) 12_554 14_565 ?
S1 Ba2 S6 133.35(17) 14_565 . ?
S1 Ba2 S6 73.21(14) . . ?
S8 Ba2 S6 76.91(17) 12 . ?
S8 Ba2 S6 79.72(15) 11_465 . ?
S7 Ba2 S6 147.68(8) 11_464 . ?
S7 Ba2 S6 68.45(18) 12_554 . ?
S6 Ba2 S6 125.0(2) 14_565 . ?
S1 Ba2 Sn2 142.87(8) 14_565 . ?
S1 Ba2 Sn2 36.77(6) . . ?
S8 Ba2 Sn2 110.73(8) 12 . ?
S8 Ba2 Sn2 69.51(8) 11_465 . ?
S7 Ba2 Sn2 113.72(13) 11_464 . ?
S7 Ba2 Sn2 66.00(13) 12_554 . ?
S6 Ba2 Sn2 143.84(13) 14_565 . ?
S6 Ba2 Sn2 36.55(12) . . ?
S1 Ba2 Sn2 36.77(6) 14_565 14_565 ?
S1 Ba2 Sn2 142.87(8) . 14_565 ?
S8 Ba2 Sn2 69.51(8) 12 14_565 ?
S8 Ba2 Sn2 110.73(8) 11_465 14_565 ?
S7 Ba2 Sn2 66.00(13) 11_464 14_565 ?
S7 Ba2 Sn2 113.72(13) 12_554 14_565 ?
S6 Ba2 Sn2 36.55(12) 14_565 14_565 ?
S6 Ba2 Sn2 143.84(13) . 14_565 ?
Sn2 Ba2 Sn2 179.50(6) . 14_565 ?
S8 Sn1 S3 121.9(2) . . ?
S8 Sn1 S4 121.1(2) . . ?
S3 Sn1 S4 99.60(11) . . ?
S8 Sn1 S2 104.51(12) . . ?
S3 Sn1 S2 103.5(2) . . ?
S4 Sn1 S2 103.8(2) . . ?
S8 Sn1 Mn2 147.55(9) . . ?
S3 Sn1 Mn2 49.85(17) . . ?
S4 Sn1 Mn2 49.93(17) . . ?
S2 Sn1 Mn2 107.94(10) . . ?
S5 Sn2 S7 119.3(2) . . ?
S5 Sn2 S6 118.8(2) . . ?
S7 Sn2 S6 98.66(12) . . ?
S5 Sn2 S1 104.85(11) . . ?
S7 Sn2 S1 107.0(2) . . ?
S6 Sn2 S1 107.3(2) . . ?
S5 Sn2 Mn1 140.59(9) . 11_465 ?
S7 Sn2 Mn1 49.21(17) . 11_465 ?
S6 Sn2 Mn1 49.54(17) . 11_465 ?
S1 Sn2 Mn1 114.56(9) . 11_465 ?
S5 Sn2 Ba2 124.50(15) . . ?
S7 Sn2 Ba2 115.97(15) . . ?
S6 Sn2 Ba2 54.45(14) . . ?
S1 Sn2 Ba2 53.04(16) . . ?
Mn1 Sn2 Ba2 82.05(5) 11_465 . ?
S5 Sn2 Ba1 123.37(16) . . ?
S7 Sn2 Ba1 54.25(14) . . ?
S6 Sn2 Ba1 117.64(16) . . ?
S1 Sn2 Ba1 53.17(16) . . ?
Mn1 Sn2 Ba1 82.90(5) 11_465 . ?
Ba2 Sn2 Ba1 85.94(3) . . ?
S2 Mn1 S7 123.6(2) . 3_564 ?
S2 Mn1 S8 100.30(14) . 3_565 ?
S7 Mn1 S8 106.5(2) 3_564 3_565 ?
S2 Mn1 S6 124.8(2) . 3_564 ?
S7 Mn1 S6 93.95(13) 3_564 3_564 ?
S8 Mn1 S6 106.0(2) 3_565 3_564 ?
S2 Mn1 Sn2 143.28(12) . 3_564 ?
S7 Mn1 Sn2 47.00(16) 3_564 3_564 ?
S8 Mn1 Sn2 116.41(10) 3_565 3_564 ?
S6 Mn1 Sn2 47.03(16) 3_564 3_564 ?
S1 Mn2 S5 100.94(13) . 11_464 ?
S1 Mn2 S3 127.6(3) . . ?
S5 Mn2 S3 101.0(2) 11_464 . ?
S1 Mn2 S4 127.2(2) . . ?
S5 Mn2 S4 100.1(2) 11_464 . ?
S3 Mn2 S4 94.44(12) . . ?
S1 Mn2 Sn1 150.23(11) . . ?
S5 Mn2 Sn1 108.83(10) 11_464 . ?
S3 Mn2 Sn1 47.29(16) . . ?
S4 Mn2 Sn1 47.31(16) . . ?
Mn2 S1 Sn2 109.39(15) . . ?
Mn2 S1 Ba2 119.6(3) . . ?
Sn2 S1 Ba2 90.18(17) . . ?
Mn2 S1 Ba1 119.4(3) . . ?
Sn2 S1 Ba1 90.12(17) . . ?
Ba2 S1 Ba1 116.92(11) . . ?
Mn1 S2 Sn1 109.72(17) . . ?
Mn1 S2 Ba3 119.4(3) . . ?
Sn1 S2 Ba3 93.27(19) . . ?
Mn1 S2 Ba1 120.2(3) . 12_554 ?
Sn1 S2 Ba1 92.40(19) . 12_554 ?
Ba3 S2 Ba1 113.60(12) . 12_554 ?
Sn1 S3 Mn2 82.9(2) . . ?
Sn1 S3 Ba1 114.3(2) . 10_564 ?
Mn2 S3 Ba1 92.66(18) . 10_564 ?
Sn1 S3 Ba3 92.12(16) . . ?
Mn2 S3 Ba3 107.4(2) . . ?
Ba1 S3 Ba3 148.9(3) 10_564 . ?
Sn1 S4 Mn2 82.8(2) . . ?
Sn1 S4 Ba1 92.15(17) . 12_554 ?
Mn2 S4 Ba1 107.2(2) . 12_554 ?
Sn1 S4 Ba3 113.9(2) . 11_464 ?
Mn2 S4 Ba3 93.50(18) . 11_464 ?
Ba1 S4 Ba3 148.7(3) 12_554 11_464 ?
Sn2 S5 Mn2 113.30(13) . 3_565 ?
Sn2 S5 Ba1 118.3(2) . 12_554 ?
Mn2 S5 Ba1 92.88(17) 3_565 12_554 ?
Sn2 S5 Ba3 119.7(2) . . ?
Mn2 S5 Ba3 94.06(17) 3_565 . ?
Ba1 S5 Ba3 112.30(10) 12_554 . ?
Sn2 S6 Mn1 83.4(2) . 11_465 ?
Sn2 S6 Ba2 89.01(18) . . ?
Mn1 S6 Ba2 112.4(2) 11_465 . ?
Sn2 S6 Ba1 119.3(2) . 3_565 ?
Mn1 S6 Ba1 88.57(18) 11_465 3_565 ?
Ba2 S6 Ba1 147.2(3) . 3_565 ?
Sn2 S7 Mn1 83.8(3) . 11_465 ?
Sn2 S7 Ba1 89.31(17) . . ?
Mn1 S7 Ba1 114.6(2) 11_465 . ?
Sn2 S7 Ba2 118.2(2) . 3_565 ?
Mn1 S7 Ba2 88.61(17) 11_465 3_565 ?
Ba1 S7 Ba2 146.5(3) . 3_565 ?
Sn1 S8 Mn1 113.91(14) . 11_464 ?
Sn1 S8 Ba1 120.6(2) . 3_564 ?
Mn1 S8 Ba1 89.43(16) 11_464 3_564 ?
Sn1 S8 Ba2 118.9(2) . 3_564 ?
Mn1 S8 Ba2 88.79(17) 11_464 3_564 ?
Ba1 S8 Ba2 115.22(10) 3_564 3_564 ?

_refine_diff_density_max         1.499
_refine_diff_density_min         -3.720
_refine_diff_density_rms         0.360

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_h_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1902690'
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            BaCdGeS4
_chemical_melting_point          'not measured'
_chemical_formula_moiety         BaCdGeS4
_chemical_formula_sum            'Ba Cd Ge S4'
_chemical_formula_weight         450.63

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'
Cd Cd -0.8075 1.2024 '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      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+3/4, -y+3/4, 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+3/4, -y+5/4, 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+5/4, -y+3/4, 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+5/4, -y+5/4, z+1/4'

_cell_length_a                   21.285(4)
_cell_length_b                   21.691(5)
_cell_length_c                   12.786(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5903(3)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3878
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.056
_exptl_crystal_F_000             6399
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    13.193
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_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  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13579
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.376
_diffrn_reflns_theta_max         25.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2724
_reflns_number_gt                1961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.986

_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       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0117P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 897 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.025(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2724
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0358
_refine_ls_wR_factor_gt          0.0346
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cd1 Cd 0.88884(3) 0.12388(5) 0.20489(5) 0.02086(16) Uani 1 1 d . . . . .
Cd2 Cd 0.92356(4) 0.12524(5) 0.73370(5) 0.02052(17) Uani 1 1 d . . . . .
Ge1 Ge 0.06697(4) 0.12527(6) 0.16171(6) 0.01019(18) Uani 1 1 d . . . . .
Ge2 Ge 0.86070(4) 0.12490(6) 0.45354(7) 0.01025(17) Uani 1 1 d . . . . .
S1 S 0.1179(2) 0.04328(16) 0.1005(4) 0.0141(9) Uani 1 1 d . . . . .
S2 S 0.1179(2) 0.20622(16) 0.0987(4) 0.0137(9) Uani 1 1 d . . . . .
S3 S 0.97509(9) 0.12498(17) 0.07757(16) 0.0137(5) Uani 1 1 d . . . . .
S4 S 0.04270(9) 0.1265(3) 0.32891(16) 0.0141(5) Uani 1 1 d . . . . .
S5 S 0.8643(2) 0.04314(16) 0.3486(4) 0.0137(9) Uani 1 1 d . . . . .
S6 S 0.8648(2) 0.20558(16) 0.3464(4) 0.0147(9) Uani 1 1 d . . . . .
S7 S 0.94976(9) 0.12467(15) 0.54662(17) 0.0119(4) Uani 1 1 d . . . . .
S8 S 0.78470(9) 0.1263(3) 0.56984(17) 0.0140(5) Uani 1 1 d . . . . .
Ba1 Ba 0.0000 0.0000 0.95449(17) 0.0137(3) Uani 1 2 d S T P . .
Ba2 Ba 0.0000 0.0000 0.44414(19) 0.0137(3) Uani 1 2 d S T P . .
Ba3 Ba 0.99668(3) 0.25165(2) 0.44885(19) 0.0137(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
Cd1 S3 2.454(2) . ?
Cd1 S6 2.584(5) . ?
Cd1 S5 2.591(5) . ?
Cd1 S4 2.6043(19) 8_544 ?
Cd1 Ge2 3.2353(12) . ?
Cd2 S7 2.456(2) . ?
Cd2 S2 2.587(5) 8_545 ?
Cd2 S1 2.599(5) 8_545 ?
Cd2 S8 2.610(2) 16_445 ?
Cd2 Ge1 3.2138(10) 8_545 ?
Ge1 S4 2.200(2) . ?
Ge1 S2 2.215(4) . ?
Ge1 S1 2.226(4) . ?
Ge1 S3 2.2320(19) 1_455 ?
Ge1 Cd2 3.2138(10) 16_344 ?
Ge2 S8 2.197(2) . ?
Ge2 S6 2.224(4) . ?
Ge2 S5 2.225(4) . ?
Ge2 S7 2.238(2) . ?
S1 Cd2 2.599(5) 16_344 ?
S2 Cd2 2.587(5) 16_344 ?
S3 Ge1 2.2320(19) 1_655 ?
S4 Cd1 2.6043(19) 16_345 ?
S8 Cd2 2.610(2) 8_444 ?

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
S3 Cd1 S6 127.32(13) . . ?
S3 Cd1 S5 128.87(13) . . ?
S6 Cd1 S5 85.83(6) . . ?
S3 Cd1 S4 100.23(7) . 8_544 ?
S6 Cd1 S4 106.24(15) . 8_544 ?
S5 Cd1 S4 106.14(15) . 8_544 ?
S3 Cd1 Ge2 142.22(5) . . ?
S6 Cd1 Ge2 43.16(10) . . ?
S5 Cd1 Ge2 43.16(10) . . ?
S4 Cd1 Ge2 117.54(6) 8_544 . ?
S7 Cd2 S2 130.87(13) . 8_545 ?
S7 Cd2 S1 131.79(13) . 8_545 ?
S2 Cd2 S1 85.94(6) 8_545 8_545 ?
S7 Cd2 S8 101.84(6) . 16_445 ?
S2 Cd2 S8 99.58(14) 8_545 16_445 ?
S1 Cd2 S8 100.33(14) 8_545 16_445 ?
S7 Cd2 Ge1 148.21(5) . 8_545 ?
S2 Cd2 Ge1 43.24(9) 8_545 8_545 ?
S1 Cd2 Ge1 43.44(9) 8_545 8_545 ?
S8 Cd2 Ge1 109.94(6) 16_445 8_545 ?
S4 Ge1 S2 117.28(19) . . ?
S4 Ge1 S1 117.81(19) . . ?
S2 Ge1 S1 105.49(7) . . ?
S4 Ge1 S3 105.23(8) . 1_455 ?
S2 Ge1 S3 104.82(15) . 1_455 ?
S1 Ge1 S3 104.78(15) . 1_455 ?
S4 Ge1 Cd2 148.67(6) . 16_344 ?
S2 Ge1 Cd2 53.12(13) . 16_344 ?
S1 Ge1 Cd2 53.41(12) . 16_344 ?
S3 Ge1 Cd2 106.09(6) 1_455 16_344 ?
S8 Ge2 S6 115.75(18) . . ?
S8 Ge2 S5 116.42(18) . . ?
S6 Ge2 S5 104.72(8) . . ?
S8 Ge2 S7 105.29(9) . . ?
S6 Ge2 S7 107.24(15) . . ?
S5 Ge2 S7 106.82(15) . . ?
S8 Ge2 Cd1 143.26(6) . . ?
S6 Ge2 Cd1 52.61(13) . . ?
S5 Ge2 Cd1 52.80(13) . . ?
S7 Ge2 Cd1 111.45(6) . . ?
Ge1 S1 Cd2 83.15(12) . 16_344 ?
Ge1 S2 Cd2 83.65(12) . 16_344 ?
Ge1 S3 Cd1 109.62(9) 1_655 . ?
Ge1 S4 Cd1 114.61(9) . 16_345 ?
Ge2 S5 Cd1 84.03(13) . . ?
Ge2 S6 Cd1 84.22(13) . . ?
Ge2 S7 Cd2 109.00(8) . . ?
Ge2 S8 Cd2 112.43(9) . 8_444 ?

_refine_diff_density_max         0.949
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-2



