# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_As2
_database_code_depnum_ccdc_archive 'CCDC 1880651'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Cd2 Cs2 S6'
_chemical_formula_weight         832.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
As As 0.0499 2.0058 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   10.233(3)
_cell_length_b                   6.631(2)
_cell_length_c                   10.447(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.300(5)
_cell_angle_gamma                90.00
_cell_volume                     705.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1736
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      28.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    13.587
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1153
_exptl_absorpt_correction_T_max  0.1540
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            3270
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1239
_reflns_number_gt                1084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0500P)²+2.5000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1239
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.34110(6) 0.18372(9) 0.85629(6) 0.0247(2) Uani 1 1 d . . .
Cs1 Cs 0.07575(6) -0.20217(10) 1.17813(5) 0.0367(2) Uani 1 1 d . . .
As1 As 0.63182(8) 0.33671(12) 1.03921(8) 0.0204(2) Uani 1 1 d . . .
S1 S 0.5853(2) 0.1725(3) 0.8560(2) 0.0302(5) Uani 1 1 d . . .
S3 S 0.2076(2) -0.1346(3) 0.86529(19) 0.0237(5) Uani 1 1 d . . .
S2 S 0.2444(2) 0.4095(3) 1.0169(2) 0.0264(5) Uani 1 1 d . . .

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
Cd1 0.0240(4) 0.0194(4) 0.0298(4) -0.0029(2) -0.0016(3) 0.0000(2)
Cs1 0.0328(4) 0.0460(4) 0.0319(4) 0.0008(2) 0.0065(3) 0.0089(3)
As1 0.0209(5) 0.0196(5) 0.0209(4) -0.0027(3) 0.0027(3) 0.0008(3)
S1 0.0229(11) 0.0383(14) 0.0284(12) -0.0131(9) -0.0026(9) 0.0008(9)
S3 0.0263(11) 0.0189(10) 0.0246(10) 0.0005(8) -0.0050(8) -0.0019(8)
S2 0.0323(12) 0.0184(11) 0.0293(11) 0.0001(9) 0.0064(9) -0.0019(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
Cd1 S1 2.501(2) . ?
Cd1 S2 2.519(2) . ?
Cd1 S3 2.521(2) . ?
Cd1 S3 2.616(2) 2_556 ?
Cd1 Cs1 4.2493(16) 3_557 ?
Cd1 Cs1 4.5002(12) 4_655 ?
Cs1 S1 3.524(3) 3_657 ?
Cs1 S2 3.603(2) 1_545 ?
Cs1 S2 3.606(2) 2_547 ?
Cs1 S1 3.627(2) 4_556 ?
Cs1 S3 3.655(2) 3_557 ?
Cs1 S3 3.676(2) . ?
Cs1 As1 3.8023(13) 2_547 ?
Cs1 S2 3.942(2) 3_557 ?
Cs1 S1 3.971(3) 4_566 ?
Cs1 As1 4.0201(13) 3_657 ?
Cs1 Cd1 4.2493(16) 3_557 ?
Cs1 Cd1 4.5002(12) 4_556 ?
As1 S1 2.215(2) . ?
As1 S2 2.218(2) 3_667 ?
As1 S3 2.278(2) 3_657 ?
As1 Cs1 3.8023(13) 2_557 ?
As1 Cs1 4.0201(13) 3_657 ?
S1 Cs1 3.524(3) 3_657 ?
S1 Cs1 3.627(2) 4_655 ?
S1 Cs1 3.971(3) 4_665 ?
S3 As1 2.278(2) 3_657 ?
S3 Cd1 2.616(2) 2_546 ?
S3 Cs1 3.655(2) 3_557 ?
S2 As1 2.218(2) 3_667 ?
S2 Cs1 3.603(2) 1_565 ?
S2 Cs1 3.606(2) 2_557 ?
S2 Cs1 3.942(2) 3_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cd1 S2 118.21(7) . . ?
S1 Cd1 S3 121.36(8) . . ?
S2 Cd1 S3 103.01(7) . . ?
S1 Cd1 S3 96.97(7) . 2_556 ?
S2 Cd1 S3 105.16(7) . 2_556 ?
S3 Cd1 S3 111.04(5) . 2_556 ?
S1 Cd1 Cs1 175.11(5) . 3_557 ?
S2 Cd1 Cs1 65.54(5) . 3_557 ?
S3 Cd1 Cs1 58.93(5) . 3_557 ?
S3 Cd1 Cs1 78.72(5) 2_556 3_557 ?
S1 Cd1 Cs1 53.63(5) . 4_655 ?
S2 Cd1 Cs1 162.72(5) . 4_655 ?
S3 Cd1 Cs1 74.52(5) . 4_655 ?
S3 Cd1 Cs1 91.49(5) 2_556 4_655 ?
Cs1 Cd1 Cs1 123.73(2) 3_557 4_655 ?
S1 Cs1 S2 58.29(5) 3_657 1_545 ?
S1 Cs1 S2 69.59(5) 3_657 2_547 ?
S2 Cs1 S2 109.41(5) 1_545 2_547 ?
S1 Cs1 S1 96.87(6) 3_657 4_556 ?
S2 Cs1 S1 68.50(6) 1_545 4_556 ?
S2 Cs1 S1 74.72(5) 2_547 4_556 ?
S1 Cs1 S3 136.89(6) 3_657 3_557 ?
S2 Cs1 S3 141.94(5) 1_545 3_557 ?
S2 Cs1 S3 108.57(5) 2_547 3_557 ?
S1 Cs1 S3 124.93(5) 4_556 3_557 ?
S1 Cs1 S3 57.18(5) 3_657 . ?
S2 Cs1 S3 55.99(5) 1_545 . ?
S2 Cs1 S3 124.14(5) 2_547 . ?
S1 Cs1 S3 124.44(5) 4_556 . ?
S3 Cs1 S3 99.62(5) 3_557 . ?
S1 Cs1 As1 134.46(4) 3_657 2_547 ?
S2 Cs1 As1 137.52(4) 1_545 2_547 ?
S2 Cs1 As1 64.92(4) 2_547 2_547 ?
S1 Cs1 As1 69.57(4) 4_556 2_547 ?
S3 Cs1 As1 63.98(4) 3_557 2_547 ?
S3 Cs1 As1 163.60(4) . 2_547 ?
S1 Cs1 S2 138.21(5) 3_657 3_557 ?
S2 Cs1 S2 85.41(5) 1_545 3_557 ?
S2 Cs1 S2 149.35(6) 2_547 3_557 ?
S1 Cs1 S2 86.96(5) 4_556 3_557 ?
S3 Cs1 S2 62.43(5) 3_557 3_557 ?
S3 Cs1 S2 86.47(5) . 3_557 ?
As1 Cs1 S2 85.87(4) 2_547 3_557 ?
S1 Cs1 S1 90.92(5) 3_657 4_566 ?
S2 Cs1 S1 149.19(5) 1_545 4_566 ?
S2 Cs1 S1 54.29(5) 2_547 4_566 ?
S1 Cs1 S1 121.49(7) 4_556 4_566 ?
S3 Cs1 S1 60.17(5) 3_557 4_566 ?
S3 Cs1 S1 108.25(5) . 4_566 ?
As1 Cs1 S1 64.40(4) 2_547 4_566 ?
S2 Cs1 S1 122.27(5) 3_557 4_566 ?
S1 Cs1 As1 33.33(4) 3_657 3_657 ?
S2 Cs1 As1 33.26(4) 1_545 3_657 ?
S2 Cs1 As1 101.46(4) 2_547 3_657 ?
S1 Cs1 As1 96.45(4) 4_556 3_657 ?
S3 Cs1 As1 133.54(4) 3_557 3_657 ?
S3 Cs1 As1 34.06(4) . 3_657 ?
As1 Cs1 As1 162.19(3) 2_547 3_657 ?
S2 Cs1 As1 104.89(4) 3_557 3_657 ?
S1 Cs1 As1 118.24(4) 4_566 3_657 ?
S1 Cs1 Cd1 168.32(4) 3_657 3_557 ?
S2 Cs1 Cd1 120.09(4) 1_545 3_557 ?
S2 Cs1 Cd1 119.69(4) 2_547 3_557 ?
S1 Cs1 Cd1 92.72(4) 4_556 3_557 ?
S3 Cs1 Cd1 36.22(4) 3_557 3_557 ?
S3 Cs1 Cd1 111.66(4) . 3_557 ?
As1 Cs1 Cd1 55.62(2) 2_547 3_557 ?
S2 Cs1 Cd1 35.57(3) 3_557 3_557 ?
S1 Cs1 Cd1 89.73(3) 4_566 3_557 ?
As1 Cs1 Cd1 138.80(2) 3_657 3_557 ?
S1 Cs1 Cd1 130.47(4) 3_657 4_556 ?
S2 Cs1 Cd1 89.03(4) 1_545 4_556 ?
S2 Cs1 Cd1 91.64(4) 2_547 4_556 ?
S1 Cs1 Cd1 33.72(4) 4_556 4_556 ?
S3 Cs1 Cd1 92.15(4) 3_557 4_556 ?
S3 Cs1 Cd1 135.05(4) . 4_556 ?
As1 Cs1 Cd1 50.89(2) 2_547 4_556 ?
S2 Cs1 Cd1 61.10(4) 3_557 4_556 ?
S1 Cs1 Cd1 115.15(4) 4_566 4_556 ?
As1 Cs1 Cd1 121.98(3) 3_657 4_556 ?
Cd1 Cs1 Cd1 59.045(17) 3_557 4_556 ?
S1 As1 S2 103.12(9) . 3_667 ?
S1 As1 S3 100.25(9) . 3_657 ?
S2 As1 S3 98.94(9) 3_667 3_657 ?
S1 As1 Cs1 123.16(7) . 2_557 ?
S2 As1 Cs1 129.09(6) 3_667 2_557 ?
S3 As1 Cs1 92.99(6) 3_657 2_557 ?
S1 As1 Cs1 60.96(6) . 3_657 ?
S2 As1 Cs1 62.99(6) 3_667 3_657 ?
S3 As1 Cs1 64.68(6) 3_657 3_657 ?
Cs1 As1 Cs1 157.22(3) 2_557 3_657 ?
As1 S1 Cd1 96.86(8) . . ?
As1 S1 Cs1 85.72(7) . 3_657 ?
Cd1 S1 Cs1 172.45(10) . 3_657 ?
As1 S1 Cs1 149.19(10) . 4_655 ?
Cd1 S1 Cs1 92.66(6) . 4_655 ?
Cs1 S1 Cs1 88.65(5) 3_657 4_655 ?
As1 S1 Cs1 87.92(7) . 4_665 ?
Cd1 S1 Cs1 89.58(6) . 4_665 ?
Cs1 S1 Cs1 83.41(5) 3_657 4_665 ?
Cs1 S1 Cs1 121.49(7) 4_655 4_665 ?
As1 S3 Cd1 97.89(8) 3_657 . ?
As1 S3 Cd1 100.80(8) 3_657 2_546 ?
Cd1 S3 Cd1 114.33(8) . 2_546 ?
As1 S3 Cs1 161.05(8) 3_657 3_557 ?
Cd1 S3 Cs1 84.85(6) . 3_557 ?
Cd1 S3 Cs1 95.02(6) 2_546 3_557 ?
As1 S3 Cs1 81.26(6) 3_657 . ?
Cd1 S3 Cs1 112.32(7) . . ?
Cd1 S3 Cs1 132.46(7) 2_546 . ?
Cs1 S3 Cs1 80.38(5) 3_557 . ?
As1 S2 Cd1 90.32(8) 3_667 . ?
As1 S2 Cs1 83.75(7) 3_667 1_565 ?
Cd1 S2 Cs1 166.14(8) . 1_565 ?
As1 S2 Cs1 97.58(8) 3_667 2_557 ?
Cd1 S2 Cs1 105.46(7) . 2_557 ?
Cs1 S2 Cs1 87.77(5) 1_565 2_557 ?
As1 S2 Cs1 126.56(8) 3_667 3_557 ?
Cd1 S2 Cs1 78.89(6) . 3_557 ?
Cs1 S2 Cs1 94.59(5) 1_565 3_557 ?
Cs1 S2 Cs1 135.82(6) 2_557 3_557 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.209
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2005276'
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As Cs Hg Se3'
_chemical_formula_weight         645.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   6.957(5)
_cell_length_b                   14.917(11)
_cell_length_c                   7.415(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.926(13)
_cell_angle_gamma                90.00
_cell_volume                     763.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1180
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      26.87

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    43.322
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0358
_exptl_absorpt_correction_T_max  0.0645
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3821
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1350
_reflns_number_gt                1116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0434P)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       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1350
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.025
_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
Hg1 Hg 0.89675(7) 0.03990(4) 0.24766(7) 0.0338(2) Uani 1 1 d . . .
As1 As 0.38885(17) 0.04819(7) 0.15415(15) 0.0204(3) Uani 1 1 d . . .
Cs1 Cs 0.64724(15) 0.19060(6) 0.70523(11) 0.0423(3) Uani 1 1 d . . .
Se1 Se 1.23039(19) 0.07802(9) 0.41857(16) 0.0288(3) Uani 1 1 d . . .
Se2 Se 0.8277(2) -0.11256(8) 0.08497(16) 0.0282(3) Uani 1 1 d . . .
Se3 Se 0.63029(18) 0.16091(8) 0.20009(16) 0.0265(3) Uani 1 1 d . . .

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
Hg1 0.0237(3) 0.0369(4) 0.0394(4) -0.0085(2) -0.0025(2) -0.0001(2)
As1 0.0216(7) 0.0132(6) 0.0260(6) -0.0011(5) 0.0010(5) 0.0001(5)
Cs1 0.0662(7) 0.0294(5) 0.0296(5) 0.0056(4) -0.0013(4) -0.0125(5)
Se1 0.0249(7) 0.0428(8) 0.0185(6) 0.0000(5) 0.0013(5) -0.0100(6)
Se2 0.0342(8) 0.0247(7) 0.0248(6) -0.0015(5) -0.0003(5) 0.0065(6)
Se3 0.0265(7) 0.0208(6) 0.0324(7) -0.0035(5) 0.0042(5) -0.0049(6)

_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
Hg1 Se1 2.571(2) . ?
Hg1 Se3 2.5810(19) . ?
Hg1 Se2 2.592(2) . ?
Hg1 Cs1 4.408(3) 4_665 ?
Hg1 Cs1 4.582(2) . ?
As1 Se3 2.372(2) . ?
As1 Se2 2.386(2) 3_655 ?
As1 Se1 2.404(2) 1_455 ?
As1 Cs1 3.728(3) 3_656 ?
As1 Cs1 4.278(3) 4_565 ?
Cs1 Se2 3.657(3) 2_655 ?
Cs1 Se3 3.712(3) 1_556 ?
Cs1 As1 3.728(3) 3_656 ?
Cs1 Se3 3.759(3) . ?
Cs1 Se1 3.776(2) 1_455 ?
Cs1 Se1 3.812(3) 4_566 ?
Cs1 Se2 3.968(3) 3_756 ?
Cs1 Se2 3.992(3) 3_656 ?
Cs1 Se3 4.029(3) 4_666 ?
Cs1 Se3 4.220(3) 4_566 ?
Cs1 Se1 4.220(3) 3_756 ?
Cs1 As1 4.278(3) 4_666 ?
Se1 As1 2.404(2) 1_655 ?
Se1 Cs1 3.776(2) 1_655 ?
Se1 Cs1 3.812(3) 4_665 ?
Se1 Cs1 4.220(3) 3_756 ?
Se2 As1 2.386(2) 3_655 ?
Se2 Cs1 3.657(3) 2_645 ?
Se2 Cs1 3.968(3) 3_756 ?
Se2 Cs1 3.992(3) 3_656 ?
Se3 Cs1 3.712(3) 1_554 ?
Se3 Cs1 4.029(3) 4_565 ?
Se3 Cs1 4.220(3) 4_665 ?

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 Hg1 Se3 120.24(6) . . ?
Se1 Hg1 Se2 121.95(5) . . ?
Se3 Hg1 Se2 117.41(6) . . ?
Se1 Hg1 Cs1 59.48(4) . 4_665 ?
Se3 Hg1 Cs1 68.65(6) . 4_665 ?
Se2 Hg1 Cs1 145.05(5) . 4_665 ?
Se1 Hg1 Cs1 85.79(6) . . ?
Se3 Hg1 Cs1 55.12(4) . . ?
Se2 Hg1 Cs1 135.20(4) . . ?
Cs1 Hg1 Cs1 78.10(4) 4_665 . ?
Se3 As1 Se2 101.20(7) . 3_655 ?
Se3 As1 Se1 97.94(7) . 1_455 ?
Se2 As1 Se1 102.77(8) 3_655 1_455 ?
Se3 As1 Cs1 135.03(6) . 3_656 ?
Se2 As1 Cs1 122.31(6) 3_655 3_656 ?
Se1 As1 Cs1 84.02(5) 1_455 3_656 ?
Se3 As1 Cs1 67.71(7) . 4_565 ?
Se2 As1 Cs1 58.64(5) 3_655 4_565 ?
Se1 As1 Cs1 62.32(4) 1_455 4_565 ?
Cs1 As1 Cs1 143.60(4) 3_656 4_565 ?
Se2 Cs1 Se3 133.39(4) 2_655 1_556 ?
Se2 Cs1 As1 160.26(4) 2_655 3_656 ?
Se3 Cs1 As1 66.32(3) 1_556 3_656 ?
Se2 Cs1 Se3 60.42(5) 2_655 . ?
Se3 Cs1 Se3 165.91(5) 1_556 . ?
As1 Cs1 Se3 99.84(4) 3_656 . ?
Se2 Cs1 Se1 96.53(5) 2_655 1_455 ?
Se3 Cs1 Se1 112.92(5) 1_556 1_455 ?
As1 Cs1 Se1 70.09(4) 3_656 1_455 ?
Se3 Cs1 Se1 57.12(4) . 1_455 ?
Se2 Cs1 Se1 60.10(6) 2_655 4_566 ?
Se3 Cs1 Se1 73.69(4) 1_556 4_566 ?
As1 Cs1 Se1 139.55(5) 3_656 4_566 ?
Se3 Cs1 Se1 120.34(4) . 4_566 ?
Se1 Cs1 Se1 134.75(4) 1_455 4_566 ?
Se2 Cs1 Se2 111.06(5) 2_655 3_756 ?
Se3 Cs1 Se2 73.44(4) 1_556 3_756 ?
As1 Cs1 Se2 72.54(4) 3_656 3_756 ?
Se3 Cs1 Se2 105.83(4) . 3_756 ?
Se1 Cs1 Se2 134.29(5) 1_455 3_756 ?
Se1 Cs1 Se2 90.94(4) 4_566 3_756 ?
Se2 Cs1 Se2 124.33(4) 2_655 3_656 ?
Se3 Cs1 Se2 56.87(3) 1_556 3_656 ?
As1 Cs1 Se2 61.68(3) 3_656 3_656 ?
Se3 Cs1 Se2 115.21(4) . 3_656 ?
Se1 Cs1 Se2 58.27(5) 1_455 3_656 ?
Se1 Cs1 Se2 101.17(4) 4_566 3_656 ?
Se2 Cs1 Se2 121.86(6) 3_756 3_656 ?
Se2 Cs1 Se3 56.91(4) 2_655 4_666 ?
Se3 Cs1 Se3 101.59(4) 1_556 4_666 ?
As1 Cs1 Se3 127.75(4) 3_656 4_666 ?
Se3 Cs1 Se3 88.93(4) . 4_666 ?
Se1 Cs1 Se3 145.48(4) 1_455 4_666 ?
Se1 Cs1 Se3 54.62(4) 4_566 4_666 ?
Se2 Cs1 Se3 55.64(5) 3_756 4_666 ?
Se2 Cs1 Se3 153.46(4) 3_656 4_666 ?
Se2 Cs1 Se3 70.99(5) 2_655 4_566 ?
Se3 Cs1 Se3 86.73(4) 1_556 4_566 ?
As1 Cs1 Se3 114.70(5) 3_656 4_566 ?
Se3 Cs1 Se3 97.39(3) . 4_566 ?
Se1 Cs1 Se3 68.44(6) 1_455 4_566 ?
Se1 Cs1 Se3 67.36(5) 4_566 4_566 ?
Se2 Cs1 Se3 154.25(4) 3_756 4_566 ?
Se2 Cs1 Se3 53.98(5) 3_656 4_566 ?
Se3 Cs1 Se3 114.98(7) 4_666 4_566 ?
Se2 Cs1 Se1 127.53(5) 2_655 3_756 ?
Se3 Cs1 Se1 97.64(4) 1_556 3_756 ?
As1 Cs1 Se1 34.51(4) 3_656 3_756 ?
Se3 Cs1 Se1 69.78(3) . 3_756 ?
Se1 Cs1 Se1 67.46(5) 1_455 3_756 ?
Se1 Cs1 Se1 157.74(3) 4_566 3_756 ?
Se2 Cs1 Se1 66.83(3) 3_756 3_756 ?
Se2 Cs1 Se1 90.35(4) 3_656 3_756 ?
Se3 Cs1 Se1 109.24(5) 4_666 3_756 ?
Se3 Cs1 Se1 133.66(4) 4_566 3_756 ?
Se2 Cs1 As1 33.85(4) 2_655 4_666 ?
Se3 Cs1 As1 104.82(3) 1_556 4_666 ?
As1 Cs1 As1 159.27(3) 3_656 4_666 ?
Se3 Cs1 As1 89.11(3) . 4_666 ?
Se1 Cs1 As1 129.67(4) 1_455 4_666 ?
Se1 Cs1 As1 33.95(4) 4_566 4_666 ?
Se2 Cs1 As1 87.07(5) 3_756 4_666 ?
Se2 Cs1 As1 130.74(3) 3_656 4_666 ?
Se3 Cs1 As1 33.01(3) 4_666 4_666 ?
Se3 Cs1 As1 82.22(6) 4_566 4_666 ?
Se1 Cs1 As1 138.91(5) 3_756 4_666 ?
As1 Se1 Hg1 91.87(7) 1_655 . ?
As1 Se1 Cs1 98.32(7) 1_655 1_655 ?
Hg1 Se1 Cs1 164.22(6) . 1_655 ?
As1 Se1 Cs1 83.73(6) 1_655 4_665 ?
Hg1 Se1 Cs1 85.00(5) . 4_665 ?
Cs1 Se1 Cs1 84.19(5) 1_655 4_665 ?
As1 Se1 Cs1 61.48(4) 1_655 3_756 ?
Hg1 Se1 Cs1 82.91(5) . 3_756 ?
Cs1 Se1 Cs1 112.54(5) 1_655 3_756 ?
Cs1 Se1 Cs1 142.56(5) 4_665 3_756 ?
As1 Se2 Hg1 93.31(7) 3_655 . ?
As1 Se2 Cs1 87.51(6) 3_655 2_645 ?
Hg1 Se2 Cs1 163.55(6) . 2_645 ?
As1 Se2 Cs1 151.45(6) 3_655 3_756 ?
Hg1 Se2 Cs1 87.98(5) . 3_756 ?
Cs1 Se2 Cs1 83.58(4) 2_645 3_756 ?
As1 Se2 Cs1 85.91(7) 3_655 3_656 ?
Hg1 Se2 Cs1 100.96(5) . 3_656 ?
Cs1 Se2 Cs1 95.48(5) 2_645 3_656 ?
Cs1 Se2 Cs1 121.86(6) 3_756 3_656 ?
As1 Se3 Hg1 90.48(8) . . ?
As1 Se3 Cs1 92.81(5) . 1_554 ?
Hg1 Se3 Cs1 96.35(4) . 1_554 ?
As1 Se3 Cs1 99.39(5) . . ?
Hg1 Se3 Cs1 90.60(4) . . ?
Cs1 Se3 Cs1 165.91(5) 1_554 . ?
As1 Se3 Cs1 79.28(7) . 4_565 ?
Hg1 Se3 Cs1 165.79(5) . 4_565 ?
Cs1 Se3 Cs1 94.00(3) 1_554 4_565 ?
Cs1 Se3 Cs1 81.48(3) . 4_565 ?
As1 Se3 Cs1 164.01(6) . 4_665 ?
Hg1 Se3 Cs1 76.62(7) . 4_665 ?
Cs1 Se3 Cs1 79.49(3) 1_554 4_665 ?
Cs1 Se3 Cs1 90.28(3) . 4_665 ?
Cs1 Se3 Cs1 114.98(7) 4_565 4_665 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.804
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.314
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1880652'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Cs2 Hg2 S6'
_chemical_formula_weight         1009.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   10.090(2)
_cell_length_b                   6.6510(16)
_cell_length_c                   10.428(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.686(4)
_cell_angle_gamma                90.00
_cell_volume                     697.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1539
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      28.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    32.688
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0394
_exptl_absorpt_correction_T_max  0.0588
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            3106
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1213
_reflns_number_gt                1057
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0500P)²+68.3000P] 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       0.0100(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1213
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_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
Hg1 Hg 0.15529(10) 0.16149(14) 0.13532(11) 0.0277(5) Uani 1 1 d . . .
Cs1 Cs -0.06825(18) -0.2894(3) 0.32041(17) 0.0339(6) Uani 1 1 d . . .
As1 As 0.1322(2) -0.3502(3) 0.0361(2) 0.0185(7) Uani 1 1 d . . .
S1 S 0.2599(7) 0.3980(9) -0.0173(6) 0.0256(14) Uani 1 1 d . . .
S2 S -0.0881(7) 0.1897(10) 0.1510(6) 0.0277(15) Uani 1 1 d . . .
S3 S 0.2932(6) -0.1477(9) 0.1321(6) 0.0213(13) Uani 1 1 d . . .

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
Hg1 0.0217(7) 0.0232(7) 0.0385(8) 0.0056(4) 0.0042(5) 0.0027(4)
Cs1 0.0267(11) 0.0461(11) 0.0303(10) -0.0012(8) 0.0108(8) 0.0067(7)
As1 0.0165(14) 0.0192(12) 0.0210(13) 0.0017(9) 0.0083(11) 0.0001(9)
S1 0.028(4) 0.019(3) 0.031(3) 0.004(3) 0.011(3) 0.003(3)
S2 0.025(4) 0.032(3) 0.026(3) 0.009(3) 0.000(3) 0.002(3)
S3 0.018(3) 0.020(3) 0.025(3) -0.002(2) 0.001(3) 0.001(2)

_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
Hg1 S2 2.482(7) . ?
Hg1 S3 2.485(6) . ?
Hg1 S1 2.529(6) . ?
Hg1 S3 2.749(6) 2 ?
Hg1 Cs1 4.167(2) 2 ?
Hg1 Cs1 4.303(2) . ?
Cs1 S2 3.507(7) 2_445 ?
Cs1 S1 3.623(6) 4_566 ?
Cs1 S1 3.641(7) 3 ?
Cs1 S2 3.641(7) . ?
Cs1 S3 3.661(6) 2_545 ?
Cs1 S3 3.665(7) 4_556 ?
Cs1 As1 3.745(3) . ?
Cs1 S1 3.795(7) 2_545 ?
Cs1 S2 3.887(7) 1_545 ?
Cs1 As1 4.021(3) 4_556 ?
Cs1 Hg1 4.167(2) 2_545 ?
As1 S1 2.212(7) 1_545 ?
As1 S2 2.236(7) 3 ?
As1 S3 2.278(7) . ?
As1 Cs1 4.021(3) 4_655 ?
S1 As1 2.212(7) 1_565 ?
S1 Cs1 3.623(6) 4_665 ?
S1 Cs1 3.641(7) 3 ?
S1 Cs1 3.795(7) 2 ?
S2 As1 2.236(7) 3 ?
S2 Cs1 3.507(7) 2_455 ?
S2 Cs1 3.887(7) 1_565 ?
S3 Hg1 2.749(6) 2_545 ?
S3 Cs1 3.661(6) 2 ?
S3 Cs1 3.665(7) 4_655 ?

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 Hg1 S3 128.5(2) . . ?
S2 Hg1 S1 117.4(2) . . ?
S3 Hg1 S1 104.1(2) . . ?
S2 Hg1 S3 91.4(2) . 2 ?
S3 Hg1 S3 109.17(13) . 2 ?
S1 Hg1 S3 102.1(2) . 2 ?
S2 Hg1 Cs1 166.57(17) . 2 ?
S3 Hg1 Cs1 60.68(15) . 2 ?
S1 Hg1 Cs1 63.64(16) . 2 ?
S3 Hg1 Cs1 75.58(14) 2 2 ?
S2 Hg1 Cs1 57.68(15) . . ?
S3 Hg1 Cs1 75.17(15) . . ?
S1 Hg1 Cs1 167.62(16) . . ?
S3 Hg1 Cs1 89.67(13) 2 . ?
Cs1 Hg1 Cs1 124.12(4) 2 . ?
S2 Cs1 S1 58.30(15) 2_445 4_566 ?
S2 Cs1 S1 66.87(15) 2_445 3 ?
S1 Cs1 S1 107.91(13) 4_566 3 ?
S2 Cs1 S2 93.45(16) 2_445 . ?
S1 Cs1 S2 65.69(15) 4_566 . ?
S1 Cs1 S2 75.41(15) 3 . ?
S2 Cs1 S3 134.95(16) 2_445 2_545 ?
S1 Cs1 S3 142.27(16) 4_566 2_545 ?
S1 Cs1 S3 109.35(15) 3 2_545 ?
S2 Cs1 S3 130.28(15) . 2_545 ?
S2 Cs1 S3 57.91(15) 2_445 4_556 ?
S1 Cs1 S3 55.68(14) 4_566 4_556 ?
S1 Cs1 S3 122.22(15) 3 4_556 ?
S2 Cs1 S3 121.35(15) . 4_556 ?
S3 Cs1 S3 98.36(14) 2_545 4_556 ?
S2 Cs1 As1 131.65(13) 2_445 . ?
S1 Cs1 As1 139.24(12) 4_566 . ?
S1 Cs1 As1 64.80(11) 3 . ?
S2 Cs1 As1 73.88(12) . . ?
S3 Cs1 As1 65.44(11) 2_545 . ?
S3 Cs1 As1 163.63(12) 4_556 . ?
S2 Cs1 S1 137.68(15) 2_445 2_545 ?
S1 Cs1 S1 85.05(16) 4_566 2_545 ?
S1 Cs1 S1 152.71(18) 3 2_545 ?
S2 Cs1 S1 89.16(15) . 2_545 ?
S3 Cs1 S1 64.01(14) 2_545 2_545 ?
S3 Cs1 S1 85.00(14) 4_556 2_545 ?
As1 Cs1 S1 89.54(11) . 2_545 ?
S2 Cs1 S2 89.35(16) 2_445 1_545 ?
S1 Cs1 S2 147.55(16) 4_566 1_545 ?
S1 Cs1 S2 54.86(14) 3 1_545 ?
S2 Cs1 S2 124.11(19) . 1_545 ?
S3 Cs1 S2 59.45(14) 2_545 1_545 ?
S3 Cs1 S2 106.98(14) 4_556 1_545 ?
As1 Cs1 S2 63.58(11) . 1_545 ?
S1 Cs1 S2 123.25(15) 2_545 1_545 ?
S2 Cs1 As1 33.69(11) 2_445 4_556 ?
S1 Cs1 As1 33.12(11) 4_566 4_556 ?
S1 Cs1 As1 99.27(11) 3 4_556 ?
S2 Cs1 As1 93.16(12) . 4_556 ?
S3 Cs1 As1 132.13(12) 2_545 4_556 ?
S3 Cs1 As1 34.09(10) 4_556 4_556 ?
As1 Cs1 As1 161.27(9) . 4_556 ?
S1 Cs1 As1 104.00(11) 2_545 4_556 ?
S2 Cs1 As1 116.54(12) 1_545 4_556 ?
S2 Cs1 Hg1 166.90(13) 2_445 2_545 ?
S1 Cs1 Hg1 121.12(12) 4_566 2_545 ?
S1 Cs1 Hg1 122.42(11) 3 2_545 ?
S2 Cs1 Hg1 97.89(12) . 2_545 ?
S3 Cs1 Hg1 36.29(10) 2_545 2_545 ?
S3 Cs1 Hg1 110.07(11) 4_556 2_545 ?
As1 Cs1 Hg1 58.63(5) . 2_545 ?
S1 Cs1 Hg1 36.67(9) 2_545 2_545 ?
S2 Cs1 Hg1 89.69(11) 1_545 2_545 ?
As1 Cs1 Hg1 138.30(6) 4_556 2_545 ?
S2 Cs1 Hg1 128.60(13) 2_445 . ?
S1 Cs1 Hg1 89.84(11) 4_566 . ?
S1 Cs1 Hg1 90.55(10) 3 . ?
S2 Cs1 Hg1 35.17(11) . . ?
S3 Cs1 Hg1 95.45(10) 2_545 . ?
S3 Cs1 Hg1 136.82(11) 4_556 . ?
As1 Cs1 Hg1 51.93(4) . . ?
S1 Cs1 Hg1 64.99(10) 2_545 . ?
S2 Cs1 Hg1 115.27(11) 1_545 . ?
As1 Cs1 Hg1 122.38(6) 4_556 . ?
Hg1 Cs1 Hg1 63.15(3) 2_545 . ?
S1 As1 S2 102.7(3) 1_545 3 ?
S1 As1 S3 98.6(3) 1_545 . ?
S2 As1 S3 100.6(3) 3 . ?
S1 As1 Cs1 130.14(19) 1_545 . ?
S2 As1 Cs1 123.9(2) 3 . ?
S3 As1 Cs1 90.02(18) . . ?
S1 As1 Cs1 63.50(17) 1_545 4_655 ?
S2 As1 Cs1 60.44(19) 3 4_655 ?
S3 As1 Cs1 64.37(17) . 4_655 ?
Cs1 As1 Cs1 153.79(8) . 4_655 ?
As1 S1 Hg1 91.8(2) 1_565 . ?
As1 S1 Cs1 83.38(19) 1_565 4_665 ?
Hg1 S1 Cs1 168.9(3) . 4_665 ?
As1 S1 Cs1 95.1(2) 1_565 3 ?
Hg1 S1 Cs1 101.7(2) . 3 ?
Cs1 S1 Cs1 88.72(14) 4_665 3 ?
As1 S1 Cs1 125.5(3) 1_565 2 ?
Hg1 S1 Cs1 79.69(17) . 2 ?
Cs1 S1 Cs1 94.95(16) 4_665 2 ?
Cs1 S1 Cs1 139.32(18) 3 2 ?
As1 S2 Hg1 96.1(3) 3 . ?
As1 S2 Cs1 85.9(2) 3 2_455 ?
Hg1 S2 Cs1 177.7(3) . 2_455 ?
As1 S2 Cs1 147.2(3) 3 . ?
Hg1 S2 Cs1 87.15(18) . . ?
Cs1 S2 Cs1 90.52(16) 2_455 . ?
As1 S2 Cs1 88.3(2) 3 1_565 ?
Hg1 S2 Cs1 94.7(2) . 1_565 ?
Cs1 S2 Cs1 86.60(15) 2_455 1_565 ?
Cs1 S2 Cs1 124.11(19) . 1_565 ?
As1 S3 Hg1 96.6(2) . . ?
As1 S3 Hg1 101.0(2) . 2_545 ?
Hg1 S3 Hg1 115.8(2) . 2_545 ?
As1 S3 Cs1 161.8(3) . 2 ?
Hg1 S3 Cs1 83.03(16) . 2 ?
Hg1 S3 Cs1 95.43(18) 2_545 2 ?
As1 S3 Cs1 81.54(18) . 4_655 ?
Hg1 S3 Cs1 111.2(2) . 4_655 ?
Hg1 S3 Cs1 132.2(2) 2_545 4_655 ?
Cs1 S3 Cs1 81.64(14) 2 4_655 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         4.175
_refine_diff_density_min         -3.396
_refine_diff_density_rms         0.790
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2005275'
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As Cd Cs Se3'
_chemical_formula_weight         557.11

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   10.428(6)
_cell_length_b                   6.869(5)
_cell_length_c                   10.794(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.676(10)
_cell_angle_gamma                90.00
_cell_volume                     771.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1164
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    25.771
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0571
_exptl_absorpt_correction_T_max  0.0843
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3629
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1334
_reflns_number_gt                1130
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0100P)²+129.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1334
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Cd1 Cd 0.15957(16) 0.1755(3) 0.64078(17) 0.0238(5) Uani 1 1 d . . .
Cs2 Cs 0.56978(16) 0.2064(3) 0.67918(16) 0.0366(5) Uani 1 1 d . . .
As1 As 0.1301(2) -0.3478(4) 0.5366(2) 0.0189(6) Uani 1 1 d . . .
Se3 Se 0.2949(3) -0.1458(4) 0.6359(3) 0.0324(7) Uani 1 1 d . . .
Se2 Se 0.2609(3) 0.3948(4) 0.4747(3) 0.0338(7) Uani 1 1 d . . .
Se1 Se -0.0886(3) 0.1773(5) 0.6505(3) 0.0393(8) Uani 1 1 d . . .

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
Cd1 0.0216(9) 0.0160(9) 0.0339(10) 0.0057(7) 0.0021(7) 0.0005(7)
Cs2 0.0294(9) 0.0478(11) 0.0336(9) 0.0001(8) 0.0099(7) -0.0110(8)
As1 0.0164(11) 0.0171(12) 0.0238(12) 0.0048(10) 0.0055(9) -0.0009(9)
Se3 0.0370(15) 0.0242(14) 0.0354(15) -0.0007(11) -0.0032(12) 0.0007(11)
Se2 0.0394(16) 0.0225(14) 0.0404(16) 0.0026(12) 0.0101(12) 0.0007(12)
Se1 0.0271(14) 0.0479(19) 0.0427(16) 0.0181(14) 0.0010(12) -0.0012(13)

_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 Se1 2.597(4) . ?
Cd1 Se2 2.616(3) . ?
Cd1 Se3 2.621(4) . ?
Cd1 Se3 2.719(4) 2_556 ?
Cd1 Cs2 4.276(4) . ?
Cd1 Cs2 4.525(3) 2_546 ?
Cs2 Se1 3.601(4) 1_655 ?
Cs2 Se2 3.709(4) 3_666 ?
Cs2 Se2 3.717(4) 4_666 ?
Cs2 Se1 3.719(4) 2_556 ?
Cs2 Se3 3.757(4) . ?
Cs2 Se3 3.788(4) 3_656 ?
Cs2 As1 3.835(3) 2_556 ?
Cs2 Se2 4.001(4) . ?
Cs2 Se1 4.072(5) 2_546 ?
Cs2 As1 4.135(3) 3_656 ?
Cs2 Cd1 4.525(3) 2_556 ?
As1 Se1 2.351(4) 3_556 ?
As1 Se2 2.357(4) 1_545 ?
As1 Se3 2.406(4) . ?
As1 Cs2 3.835(3) 2_546 ?
As1 Cs2 4.135(3) 3_656 ?
Se3 Cd1 2.719(4) 2_546 ?
Se3 Cs2 3.788(4) 3_656 ?
Se2 As1 2.357(4) 1_565 ?
Se2 Cs2 3.709(4) 3_666 ?
Se2 Cs2 3.717(4) 4_565 ?
Se1 As1 2.351(4) 3_556 ?
Se1 Cs2 3.601(4) 1_455 ?
Se1 Cs2 3.719(4) 2_546 ?
Se1 Cs2 4.072(5) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Cd1 Se2 118.18(11) . . ?
Se1 Cd1 Se3 122.96(12) . . ?
Se2 Cd1 Se3 103.27(11) . . ?
Se1 Cd1 Se3 94.58(11) . 2_556 ?
Se2 Cd1 Se3 106.98(11) . 2_556 ?
Se3 Cd1 Se3 109.52(9) . 2_556 ?
Se1 Cd1 Cs2 171.53(10) . . ?
Se2 Cd1 Cs2 65.94(8) . . ?
Se3 Cd1 Cs2 60.50(8) . . ?
Se3 Cd1 Cs2 76.99(8) 2_556 . ?
Se1 Cd1 Cs2 55.29(8) . 2_546 ?
Se2 Cd1 Cs2 162.23(9) . 2_546 ?
Se3 Cd1 Cs2 73.09(9) . 2_546 ?
Se3 Cd1 Cs2 90.46(9) 2_556 2_546 ?
Cs2 Cd1 Cs2 123.15(6) . 2_546 ?
Se1 Cs2 Se2 60.04(7) 1_655 3_666 ?
Se1 Cs2 Se2 65.44(8) 1_655 4_666 ?
Se2 Cs2 Se2 106.14(7) 3_666 4_666 ?
Se1 Cs2 Se1 93.99(8) 1_655 2_556 ?
Se2 Cs2 Se1 64.37(8) 3_666 2_556 ?
Se2 Cs2 Se1 74.34(8) 4_666 2_556 ?
Se1 Cs2 Se3 134.81(9) 1_655 . ?
Se2 Cs2 Se3 143.25(8) 3_666 . ?
Se2 Cs2 Se3 110.43(8) 4_666 . ?
Se1 Cs2 Se3 129.56(8) 2_556 . ?
Se1 Cs2 Se3 59.28(7) 1_655 3_656 ?
Se2 Cs2 Se3 57.57(7) 3_666 3_656 ?
Se2 Cs2 Se3 122.67(9) 4_666 3_656 ?
Se1 Cs2 Se3 121.91(8) 2_556 3_656 ?
Se3 Cs2 Se3 98.21(7) . 3_656 ?
Se1 Cs2 As1 130.89(8) 1_655 2_556 ?
Se2 Cs2 As1 136.76(8) 3_666 2_556 ?
Se2 Cs2 As1 65.44(8) 4_666 2_556 ?
Se1 Cs2 As1 72.74(7) 2_556 2_556 ?
Se3 Cs2 As1 65.64(7) . 2_556 ?
Se3 Cs2 As1 163.79(8) 3_656 2_556 ?
Se1 Cs2 Se2 137.43(8) 1_655 . ?
Se2 Cs2 Se2 84.47(8) 3_666 . ?
Se2 Cs2 Se2 154.46(9) 4_666 . ?
Se1 Cs2 Se2 90.37(8) 2_556 . ?
Se3 Cs2 Se2 63.82(7) . . ?
Se3 Cs2 Se2 82.72(8) 3_656 . ?
As1 Cs2 Se2 90.75(8) 2_556 . ?
Se1 Cs2 Se1 88.28(8) 1_655 2_546 ?
Se2 Cs2 Se1 148.31(8) 3_666 2_546 ?
Se2 Cs2 Se1 55.81(6) 4_666 2_546 ?
Se1 Cs2 Se1 123.62(10) 2_556 2_546 ?
Se3 Cs2 Se1 59.71(7) . 2_546 ?
Se3 Cs2 Se1 107.29(8) 3_656 2_546 ?
As1 Cs2 Se1 64.23(6) 2_556 2_546 ?
Se2 Cs2 Se1 123.46(7) . 2_546 ?
Se1 Cs2 As1 34.51(6) 1_655 3_656 ?
Se2 Cs2 As1 34.42(6) 3_666 3_656 ?
Se2 Cs2 As1 98.27(8) 4_666 3_656 ?
Se1 Cs2 As1 93.24(7) 2_556 3_656 ?
Se3 Cs2 As1 132.86(8) . 3_656 ?
Se3 Cs2 As1 35.01(6) 3_656 3_656 ?
As1 Cs2 As1 160.56(8) 2_556 3_656 ?
Se2 Cs2 As1 103.00(8) . 3_656 ?
Se1 Cs2 As1 116.59(7) 2_546 3_656 ?
Se1 Cs2 Cd1 167.91(8) 1_655 . ?
Se2 Cs2 Cd1 119.69(7) 3_666 . ?
Se2 Cs2 Cd1 123.49(7) 4_666 . ?
Se1 Cs2 Cd1 96.42(6) 2_556 . ?
Se3 Cs2 Cd1 37.39(6) . . ?
Se3 Cs2 Cd1 109.60(7) 3_656 . ?
As1 Cs2 Cd1 58.75(6) 2_556 . ?
Se2 Cs2 Cd1 36.65(5) . . ?
Se1 Cs2 Cd1 91.05(6) 2_546 . ?
As1 Cs2 Cd1 138.21(7) 3_656 . ?
Se1 Cs2 Cd1 129.01(8) 1_655 2_556 ?
Se2 Cs2 Cd1 86.93(8) 3_666 2_556 ?
Se2 Cs2 Cd1 91.93(7) 4_666 2_556 ?
Se1 Cs2 Cd1 35.02(6) 2_556 2_556 ?
Se3 Cs2 Cd1 95.26(7) . 2_556 ?
Se3 Cs2 Cd1 134.56(7) 3_656 2_556 ?
As1 Cs2 Cd1 52.87(5) 2_556 2_556 ?
Se2 Cs2 Cd1 65.02(6) . 2_556 ?
Se1 Cs2 Cd1 116.94(7) 2_546 2_556 ?
As1 Cs2 Cd1 120.98(7) 3_656 2_556 ?
Cd1 Cs2 Cd1 61.58(4) . 2_556 ?
Se1 As1 Se2 102.00(14) 3_556 1_545 ?
Se1 As1 Se3 100.51(14) 3_556 . ?
Se2 As1 Se3 98.58(14) 1_545 . ?
Se1 As1 Cs2 124.02(12) 3_556 2_546 ?
Se2 As1 Cs2 130.84(11) 1_545 2_546 ?
Se3 As1 Cs2 89.83(11) . 2_546 ?
Se1 As1 Cs2 60.21(9) 3_556 3_656 ?
Se2 As1 Cs2 62.84(9) 1_545 3_656 ?
Se3 As1 Cs2 64.59(10) . 3_656 ?
Cs2 As1 Cs2 153.82(8) 2_546 3_656 ?
As1 Se3 Cd1 97.14(12) . . ?
As1 Se3 Cd1 102.33(12) . 2_546 ?
Cd1 Se3 Cd1 115.22(11) . 2_546 ?
As1 Se3 Cs2 160.73(13) . . ?
Cd1 Se3 Cs2 82.12(10) . . ?
Cd1 Se3 Cs2 95.28(9) 2_546 . ?
As1 Se3 Cs2 80.40(10) . 3_656 ?
Cd1 Se3 Cs2 110.03(10) . 3_656 ?
Cd1 Se3 Cs2 133.80(11) 2_546 3_656 ?
Cs2 Se3 Cs2 81.79(7) . 3_656 ?
As1 Se2 Cd1 88.34(12) 1_565 . ?
As1 Se2 Cs2 82.74(11) 1_565 3_666 ?
Cd1 Se2 Cs2 163.15(12) . 3_666 ?
As1 Se2 Cs2 95.48(11) 1_565 4_565 ?
Cd1 Se2 Cs2 105.22(11) . 4_565 ?
Cs2 Se2 Cs2 89.90(8) 3_666 4_565 ?
As1 Se2 Cs2 123.12(12) 1_565 . ?
Cd1 Se2 Cs2 77.41(9) . . ?
Cs2 Se2 Cs2 95.53(8) 3_666 . ?
Cs2 Se2 Cs2 141.39(9) 4_565 . ?
As1 Se1 Cd1 95.55(12) 3_556 . ?
As1 Se1 Cs2 85.27(10) 3_556 1_455 ?
Cd1 Se1 Cs2 176.10(14) . 1_455 ?
As1 Se1 Cs2 149.17(15) 3_556 2_546 ?
Cd1 Se1 Cs2 89.69(9) . 2_546 ?
Cs2 Se1 Cs2 91.54(8) 1_455 2_546 ?
As1 Se1 Cs2 86.81(12) 3_556 2_556 ?
Cd1 Se1 Cs2 90.20(10) . 2_556 ?
Cs2 Se1 Cs2 86.04(8) 1_455 2_556 ?
Cs2 Se1 Cs2 123.62(10) 2_546 2_556 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         3.093
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.518
