
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2020 1.3.49'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Ag2.979 Bi3.021 Pb6.283 S24 Sb7.717'
_chemical_formula_weight                 3929.9
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'P 1 21/n 1'
_symmetry_space_group_name_Hall          '-P 2yabc'
_symmetry_Int_Tables_number              14

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

_cell_length_a                           19.374(4)
_cell_length_b                           13.201(3)
_cell_length_c                           8.651(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90.112(18)
_cell_angle_gamma                        90
_cell_volume                             2212.5(9)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
1 0.683(7)
1 0 0
0 1 0
0 0 1
2 0.317(7)
1 0 0
0 1 0
0 0 -1

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            218
_cell_measurement_theta_min              5.2
_cell_measurement_theta_max              22
_cell_measurement_temperature            285(17)
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            5.8988
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     3365

_exptl_absorpt_coefficient_mu            42.353
_exptl_crystal_description               'sphere'
_exptl_crystal_size_max                  0.035 
_exptl_crystal_size_mid                  0.030
_exptl_crystal_size_min                  0.030
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           'sphere'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.301
_exptl_absorpt_correction_T_max          0.319
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              285
_diffrn_source                           'micro-focus sealed X-ray tube'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          'mirror'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         5.2027
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    7038
_diffrn_reflns_theta_min                 2.58
_diffrn_reflns_theta_max                 29.42
_diffrn_reflns_theta_full                18.63
_diffrn_measured_fraction_theta_max      0.72
_diffrn_measured_fraction_theta_full     0.96
_diffrn_reflns_av_R_equivalents          0.1479
_diffrn_reflns_av_unetI/netI             0.368
_diffrn_reflns_limit_h_min               -23
_diffrn_reflns_limit_h_max               26
_diffrn_reflns_limit_k_min               -17
_diffrn_reflns_limit_k_max               16
_diffrn_reflns_limit_l_min               -9
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     4388
_reflns_number_gt                        812
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0853
_refine_ls_wR_factor_gt                  0.1475
_refine_ls_R_factor_all                  0.3348
_refine_ls_wR_factor_ref                 0.2855
_refine_ls_goodness_of_fit_ref           1.0868
_refine_ls_goodness_of_fit_gt            1.3063
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 4388
_refine_ls_number_parameters             122
_refine_ls_number_restraints             0
_refine_ls_number_constraints            13
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'calc w=1/[σ²(Fo²)+(0.02P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0440
_refine_ls_shift/su_mean                 0.0081
_refine_diff_density_max                 4.68
_refine_diff_density_min                 -4.68
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_extinction_expression         ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Ag  -0.8971  1.1015
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Bi  -4.1077 10.2566
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Pb  -3.3944 10.1111
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 S    0.1246  0.1234
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Sb  -0.5866  1.5461
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_cell_refinement
 'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction
 'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Pb1 Pb 0.4505(2) 0.6124(3) 0.3704(6) Uani 0.0298(14) 4 1 d . . .
  Pb2 Pb 0.7512(2) 0.4206(3) -0.1075(6) Uani 0.0371(16) 4 1 d . . .
  Pb3 Pb 0.7544(2) 0.4105(4) 0.3908(6) Uani 0.0366(16) 4 1 d . . .
  Bi4 Bi 0.8526(2) 0.6380(3) 0.6360(6) Uani 0.0329(15) 4 1 d . . .
  Bi5 Bi 0.6328(3) 0.6495(4) 0.1131(9) Uani 0.031(2) 4 0.51(3) d . . .
  Ag5 Ag 0.6328(3) 0.6495(4) 0.1131(9) Uani 0.031(2) 4 0.49(3) d . . .
  Sb6 Sb 0.3759(3) 0.8495(5) 0.6232(9) Uiso 0.026(3) 4 0.86(4) d . . .
  Pb6 Pb 0.3759(3) 0.8495(5) 0.6232(9) Uiso 0.026(3) 4 0.14(4) d . . .
  Sb7 Sb 0.5572(3) 0.8805(4) -0.1232(9) Uiso 0.0120(15) 4 1 d . . .
  Sb8 Sb 0.5527(3) 0.8667(5) 0.3651(10) Uiso 0.0221(17) 4 1 d . . .
  Sb9 Sb 0.4482(3) 0.6206(4) -0.1378(9) Uiso 0.0139(15) 4 1 d . . .
  Ag10 Ag 0.6383(4) 0.6725(7) 0.6216(16) Uani 0.056(4) 4 1 d . . .
  S1 S 0.6677(11) 0.7909(17) 0.354(3) Uiso 0.015(5) 4 1 d . . .
  S2 S 0.5179(10) 0.7394(15) 0.569(3) Uiso 0.005(5) 4 1 d . . .
  S3 S 0.4109(12) 0.5041(19) -0.346(4) Uiso 0.024(7) 4 1 d . . .
  S4 S 0.7307(11) 0.5475(19) 0.639(3) Uiso 0.025(6) 4 1 d . . .
  S5 S 0.3410(11) 0.7274(17) 0.840(3) Uiso 0.013(5) 4 1 d . . .
  S6 S 0.5019(12) 0.7634(19) 0.152(3) Uiso 0.023(6) 4 1 d . . .
  S7 S 0.7568(12) 0.5630(16) 0.135(3) Uiso 0.017(5) 4 1 d . . .
  S8 S 0.6625(16) 0.780(2) -0.116(4) Uiso 0.045(8) 4 1 d . . .
  S9 S 0.3362(12) 0.7318(17) 0.411(3) Uiso 0.017(6) 4 1 d . . .
  S10 S 0.9019(13) 0.499(2) 0.421(4) Uiso 0.035(8) 4 1 d . . .
  S11 S 0.8965(13) 0.496(2) 0.838(4) Uiso 0.027(7) 4 1 d . . .
  S12 S 0.4016(13) 0.522(2) 0.073(4) Uiso 0.031(7) 4 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Pb1 S2 . . 2.73(2) ?
  Pb1 S3 . 1_556 2.94(3) ?
  Pb1 S3 . 3_665 3.10(2) ?
  Pb1 S6 . . 2.92(3) ?
  Pb1 S9 . . 2.74(2) ?
  Pb1 S12 . . 2.99(3) ?
  Pb2 S1 . 2_645 3.19(3) ?
  Pb2 S4 . 1_554 2.79(3) ?
  Pb2 S5 . 3_666 3.52(2) ?
  Pb2 S7 . . 2.82(2) ?
  Pb2 S8 . 2_644 3.46(3) ?
  Pb2 S9 . 3_665 3.71(3) ?
  Pb2 S11 . 1_554 3.02(3) ?
  Pb2 S12 . 3_665 3.07(3) ?
  Pb3 S1 . 2_645 3.04(3) ?
  Pb3 S3 . 3_665 3.42(2) ?
  Pb3 S4 . . 2.85(3) ?
  Pb3 S5 . 3_666 3.27(2) ?
  Pb3 S7 . . 2.99(2) ?
  Pb3 S8 . 2_645 3.06(3) ?
  Pb3 S9 . 3_666 3.09(2) ?
  Pb3 S10 . . 3.10(3) ?
  Bi4 S4 . . 2.65(2) ?
  Bi4 S5 . 4_564 3.13(3) ?
  Bi4 S6 . 4_565 3.18(2) ?
  Bi4 S9 . 4_565 2.95(3) ?
  Bi4 S10 . . 2.79(3) ?
  Bi4 S11 . . 2.70(3) ?
  Bi5 S1 . . 2.88(3) ?
  Bi5 S3 . 3_665 2.98(3) ?
  Bi5 S6 . . 2.97(2) ?
  Bi5 S7 . . 2.67(2) ?
  Bi5 S8 . . 2.69(3) ?
  Bi5 S12 . 3_665 2.86(3) ?
  Ag5 S1 . . 2.88(3) ?
  Ag5 S3 . 3_665 2.98(3) ?
  Ag5 S6 . . 2.97(2) ?
  Ag5 S7 . . 2.67(2) ?
  Ag5 S8 . . 2.69(3) ?
  Ag5 S12 . 3_665 2.86(3) ?
  Sb6 S2 . . 3.15(2) ?
  Sb6 S5 . . 2.56(3) ?
  Sb6 S7 . 4_465 2.58(2) ?
  Sb6 S9 . . 2.53(3) ?
  Sb6 S10 . 4_465 3.30(3) ?
  Sb6 S11 . 4_464 3.23(3) ?
  Pb6 S2 . . 3.15(2) ?
  Pb6 S5 . . 2.56(3) ?
  Pb6 S7 . 4_465 2.58(2) ?
  Pb6 S9 . . 2.53(3) ?
  Pb6 S10 . 4_465 3.30(3) ?
  Pb6 S11 . 4_464 3.23(3) ?
  Sb7 S2 . 1_554 3.34(2) ?
  Sb7 S6 . . 3.04(3) ?
  Sb7 S8 . . 2.44(3) ?
  Sb7 S10 . 2_655 2.47(3) ?
  Sb7 S10 . 4_464 3.43(3) ?
  Sb7 S11 . 2_655 2.57(3) ?
  Sb8 S1 . . 2.44(2) ?
  Sb8 S2 . . 2.53(2) ?
  Sb8 S6 . . 2.49(3) ?
  Sb8 S10 . 2_655 3.15(3) ?
  Sb8 S11 . 2_656 3.23(3) ?
  Sb8 S11 . 4_464 3.54(3) ?
  Sb9 S2 . 1_554 3.28(2) ?
  Sb9 S3 . . 2.48(3) ?
  Sb9 S5 . 1_554 2.52(2) ?
  Sb9 S6 . . 3.30(3) ?
  Sb9 S12 . . 2.42(3) ?
  Sb9 S12 . 3_665 3.51(3) ?
  Ag10 S1 . . 2.85(3) ?
  Ag10 S2 . . 2.53(2) ?
  Ag10 S3 . 3_665 3.47(3) ?
  Ag10 S4 . . 2.44(3) ?
  Ag10 S8 . 1_556 2.72(4) ?
  Ag10 S12 . 3_666 3.77(3) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file
;
commands
atsplit Sb1 Bi1'
atsplit Sb2 Pb2'
atsplit Sb3 Bi3'
atsplit Ag1 Bi11
end
   24    0    0    1    0
 0.081541 0.000000 0.000000 0.000000 0.000000 0.317108      100001
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Pb1       2  2     1.000000 0.450544 0.612390 0.370362
 0.021330 0.022799 0.045140 0.000630 0.001109-0.001688      0111111111
Pb2       2  2     1.000000 0.751183 0.420647-0.107484
 0.034193 0.030906 0.046199-0.004552-0.004267 0.011216      0111111111
Pb3       2  2     1.000000 0.754386 0.410547 0.390823
 0.033373 0.042707 0.033733-0.008617 0.006176-0.005441      0111111111
Bi4       4  2     1.000000 0.852556 0.638017 0.635972
 0.032045 0.032672 0.033851 0.000886-0.000243 0.002760      0111111111
Bi5       4  2     0.510538 0.632775 0.649450 0.113058
 0.021627 0.019095 0.053000 0.002754 0.010727-0.002729      1111111111
Ag5       1  2     0.489462 0.632775 0.649450 0.113058
 0.021627 0.019095 0.053000 0.002754 0.010727-0.002729      0000000000
Sb6       3  1     0.858515 0.375939 0.849470 0.623172
 0.026350 0.000000 0.000000 0.000000 0.000000 0.000000      1111100000
Pb6       2  1     0.141485 0.375939 0.849470 0.623172
 0.026350 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
Sb7       3  1     1.000000 0.557168 0.880482-0.123230
 0.012019 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
Sb8       3  1     1.000000 0.552730 0.866708 0.365128
 0.022101 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
Sb9       3  1     1.000000 0.448177 0.620649-0.137785
 0.013936 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
Ag10      1  2     1.000000 0.638280 0.672479 0.621612
 0.034732 0.054096 0.079786 0.024418-0.016072-0.004458      0111111111
S1        5  1     1.000000 0.667695 0.790896 0.353804
 0.015498 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S2        5  1     1.000000 0.517878 0.739434 0.569044
 0.004937 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S3        5  1     1.000000 0.410887 0.504134-0.346065
 0.024160 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S4        5  1     1.000000 0.730678 0.547542 0.639141
 0.024845 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S5        5  1     1.000000 0.341004 0.727367 0.839879
 0.013301 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S6        5  1     1.000000 0.501876 0.763369 0.152171
 0.022956 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S7        5  1     1.000000 0.756772 0.563043 0.135220
 0.016513 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S8        5  1     1.000000 0.662543 0.779764-0.115752
 0.044773 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S9        5  1     1.000000 0.336244 0.731797 0.410585
 0.017297 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S10       5  1     1.000000 0.901925 0.498516 0.420931
 0.034610 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S11       5  1     1.000000 0.896484 0.495918 0.838115
 0.026535 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
S12       5  1     1.000000 0.401580 0.522311 0.073079
 0.031494 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
--------------------------   s.u. block   --------------------------------------
 0.000363 0.000000 0.000000 0.000000 0.000000 0.007362
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Pb1                0.000000 0.000197 0.000280 0.000645
 0.001914 0.002171 0.003239 0.001851 0.002268 0.002559
Pb2                0.000000 0.000245 0.000336 0.000607
 0.002221 0.002532 0.003293 0.002211 0.002892 0.002673
Pb3                0.000000 0.000236 0.000370 0.000576
 0.002381 0.002797 0.003130 0.002178 0.002712 0.002603
Bi4                0.000000 0.000216 0.000329 0.000622
 0.002165 0.002316 0.003082 0.002071 0.002328 0.002608
Bi5                0.030513 0.000259 0.000381 0.000871
 0.002842 0.002991 0.005076 0.002354 0.002810 0.003488
Ag5                0.030513 0.000259 0.000381 0.000871
 0.002842 0.002991 0.005076 0.002354 0.002810 0.003488
Sb6                0.036007 0.000307 0.000481 0.000922
 0.002521 0.000000 0.000000 0.000000 0.000000 0.000000
Pb6                0.036007 0.000307 0.000481 0.000922
 0.002521 0.000000 0.000000 0.000000 0.000000 0.000000
Sb7                0.000000 0.000283 0.000432 0.000869
 0.001455 0.000000 0.000000 0.000000 0.000000 0.000000
Sb8                0.000000 0.000310 0.000490 0.000956
 0.001656 0.000000 0.000000 0.000000 0.000000 0.000000
Sb9                0.000000 0.000298 0.000438 0.000877
 0.001453 0.000000 0.000000 0.000000 0.000000 0.000000
Ag10               0.000000 0.000446 0.000697 0.001640
 0.004686 0.006135 0.009011 0.004822 0.005934 0.007472
S1                 0.000000 0.001081 0.001676 0.003258
 0.005468 0.000000 0.000000 0.000000 0.000000 0.000000
S2                 0.000000 0.000996 0.001531 0.002673
 0.004789 0.000000 0.000000 0.000000 0.000000 0.000000
S3                 0.000000 0.001155 0.001860 0.003626
 0.006567 0.000000 0.000000 0.000000 0.000000 0.000000
S4                 0.000000 0.001122 0.001901 0.003476
 0.006338 0.000000 0.000000 0.000000 0.000000 0.000000
S5                 0.000000 0.001074 0.001661 0.003079
 0.005457 0.000000 0.000000 0.000000 0.000000 0.000000
S6                 0.000000 0.001248 0.001858 0.003316
 0.005824 0.000000 0.000000 0.000000 0.000000 0.000000
S7                 0.000000 0.001169 0.001592 0.002968
 0.004836 0.000000 0.000000 0.000000 0.000000 0.000000
S8                 0.000000 0.001598 0.002207 0.004358
 0.008343 0.000000 0.000000 0.000000 0.000000 0.000000
S9                 0.000000 0.001184 0.001724 0.003093
 0.005886 0.000000 0.000000 0.000000 0.000000 0.000000
S10                0.000000 0.001345 0.002166 0.003937
 0.008021 0.000000 0.000000 0.000000 0.000000 0.000000
S11                0.000000 0.001258 0.001954 0.003778
 0.006672 0.000000 0.000000 0.000000 0.000000 0.000000
S12                0.000000 0.001305 0.002102 0.003836
 0.007431 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.828915 0.112141 0.130341      000  0  0  0
     3.97     2.32
Max2      1  1     1.000000 0.942734 0.391041 0.047354      000  0  0  0
     4.43     1.75
Max3      1  1     1.000000 0.744540 0.969708 0.155465      000  0  0  0
     3.44     1.75
Max4      1  1     1.000000 0.247735 0.573601 0.080583      000  0  0  0
     3.30     1.68
Max5      1  1     1.000000 0.947547 0.336111 0.151301      000  0  0  0
     4.06     1.68
Max6      1  1     1.000000 0.330236 0.386857 0.073836      000  0  0  0
     3.44     1.67
Max7      1  1     1.000000 0.005049 0.673548 0.013624      000  0  0  0
     4.68     1.67
Max8      1  1     1.000000 0.182343 0.733444 0.044160      000  0  0  0
     3.73     1.67
Max9      1  1     1.000000 0.227419 0.076277 0.390416      000  0  0  0
     2.96     1.56
Max10     1  1     1.000000 0.446923 0.107864 0.221995      000  0  0  0
     3.41     1.56
--------------------------   Fourier minima   ----------------------------------
    1    1    1
Min1      1  1     1.000000 0.738160 0.335130 0.101484      000  0  0  0
     3.71     1.71
Min2      1  1     1.000000 0.407810 0.742316 0.088672      000  0  0  0
     3.75     1.68
Min3      1  1     1.000000 0.985918 0.176614 0.148105      000  0  0  0
     3.18     1.68
Min4      1  1     1.000000 0.169781 0.853306 0.145846      000  0  0  0
     4.69     1.65
Min5      1  1     1.000000 0.539032 0.662881 0.121001      000  0  0  0
     3.14     1.60
--------------------------------------------------------------------------------
;


_Jana_m50_file
;
Version Jana2020
title
cell 19.374 13.201 8.651 90 90.112 90
esdcell 0.004 0.003 0.002 0 0.018 0
spgroup P21/n 14 22
lattice P
symmetry x y z
symmetry -x+1/2 y+1/2 -z+1/2
symmetry -x -y -z
symmetry x+1/2 -y+1/2 z+1/2
unitsnumb 2
atlist Ag3 Pb6.2 Sb7.6 Bi3 S24
formtab -62
atom Ag atradius 1.44 color 183187189
atom Pb atradius 1.75 color 82083091
atom Sb atradius 1.41 color 215131079
atom Bi atradius 1.82 color 210047247
atom S atradius 1.04 color 255250000
twin 2
     1.0000     0.0000     0.0000
     0.0000     1.0000     0.0000
     0.0000     0.0000    -1.0000
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  dmin 2.1 dmax 3.9
  selfirst Pb1 Pb2 Pb3 Bi4 Bi5 Ag5 Sb6 Pb6 Sb7 Sb8 Sb9 Ag10
  selsecnd S1 S2 S3 S4 S5 S6 S7 S8 S9 S10 S11 S12
end dist
fourier
  maptype 6 positive 10 negative 5 usesnlim 1 snlmx 0.5
end fourier
refine
  cycles 1000 skipbad 1 refexcl 5 damp 0.5
  restric Bi5 1 Ag5
  !restric Sb6 12 Sb7 Sb8 Sb9
  !restric S1 12 S2 S3 S4 S5 S6 S7 S8 S9 S10 S11 S12
  restric Sb6 1 Pb6
end refine
;




