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

_audit_update_record
;
2020-12-03 # Formatted by publCIF
;
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 16/05/2020'


# 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
;
Title (type here to add)
;

_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
;
(type here to add abstract)
;

_publ_section_comment
;
(type here to add)
;

_publ_section_introduction
?
_publ_section_experimental
?
_publ_section_exptl_prep
;
(type here to add preparation details)
;

_publ_section_exptl_refinement
;
(type here to add refinement details)
;

_publ_section_exptl_solution
?
_publ_section_discussion
?
_publ_section_acknowledgements
;
(type here to add acknowledgements)
;

_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus, L. (2014). Z. Kristallogr.
229(5), 345--352.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786--790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR,
Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods #and
Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst,
(2003). 36, 1103.

# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, #G.L.,
Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and
refinement, #J.Appl.Cryst. (2012). 45, 357-361

# enable this reference if bond valences were calculated #Brown, I. D. (1996).
J. Appl. Cryst. 29, 479--480.

# enable this reference if X-SHAPE wase used for crystal shape
refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.

# enable this reference if Flack coefficient was refined #Flack, H. D. (1983).
Acta Cryst. A39, 876--881.
;
_publ_section_figure_captions
;

;

_publ_section_table_legends
?

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


_refine_ls_matrix_type   full
#Added by publCIF


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

# 5. CHEMICAL DATA

_chemical_name_systematic
?
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Bi0.52 Fe1 Pb4 S14 Sb5.48'
_chemical_formula_weight                 2109.3
_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/c 1'
_symmetry_space_group_name_Hall          '-P 2ycb'
_symmetry_Int_Tables_number              14

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

_cell_length_a                           4.0237(3)
_cell_length_b                           19.1136(17)
_cell_length_c                           15.7813(15)
_cell_angle_alpha                        90
_cell_angle_beta                         91.799(7)
_cell_angle_gamma                        90
_cell_volume                             1213.10(18)

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 0.489421
1 0 0
0 1 0
0 0 1
2 0.510579
-1 0 0.25
0 -1 0
0 -0.2 1

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            3476
_cell_measurement_theta_min              3.32
_cell_measurement_theta_max              27.74
_cell_measurement_temperature            298.1(2)
_cell_special_details
?

_exptl_crystal_density_diffrn            5.7746
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1801

_exptl_absorpt_coefficient_mu            39.171
_exptl_crystal_description               ?
_exptl_crystal_size_max                  0.227
_exptl_crystal_size_mid                  0.025
_exptl_crystal_size_min                  0.018
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    gray
_exptl_absorpt_correction_type           multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.935
_exptl_absorpt_correction_T_max          1
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              298.1
_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                    8133
_diffrn_reflns_theta_min                 2.49
_diffrn_reflns_theta_max                 29.61
_diffrn_reflns_theta_full                29.05
_diffrn_measured_fraction_theta_max      0.95
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0865
_diffrn_reflns_av_unetI/netI             0.1231
_diffrn_reflns_limit_h_min               -5
_diffrn_reflns_limit_h_max               5
_diffrn_reflns_limit_k_min               -26
_diffrn_reflns_limit_k_max               25
_diffrn_reflns_limit_l_min               -20
_diffrn_reflns_limit_l_max               20
_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                     7586
_reflns_number_gt                        4292
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0636
_refine_ls_wR_factor_gt                  0.0522
_refine_ls_R_factor_all                  0.1094
_refine_ls_wR_factor_ref                 0.0566
_refine_ls_goodness_of_fit_ref           1.44
_refine_ls_goodness_of_fit_gt            1.77
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 7586
_refine_ls_number_parameters             118
_refine_ls_number_restraints             0
_refine_ls_number_constraints            27
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0099
_refine_ls_shift/su_mean                 0.0009
_refine_diff_density_max                 5.52
_refine_diff_density_min                 -4.02
_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
 Bi  -4.1077 10.2566
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Fe   0.3463  0.8444
 '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 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement
 'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction
 'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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 0.55614(15) 0.76150(3) 0.42622(4) Uani 0.0231(2) 4 1 d . . .
  Pb2 Pb 0.53480(15) 0.86007(4) 0.18315(5) Uani 0.0264(2) 4 1 d . . .
  Sb3 Sb 1.1120(2) 0.84136(5) 0.63134(7) Uani 0.0261(4) 4 0.892(7) d . . .
  Bi3 Bi 1.1120(2) 0.84136(5) 0.63134(7) Uani 0.0261(4) 4 0.108(7) d . . .
  Sb1 Sb 1.1100(2) 0.95297(5) 0.39658(7) Uani 0.0217(4) 4 0.883(7) d . . .
  Bi1 Bi 1.1100(2) 0.95297(5) 0.39658(7) Uani 0.0217(4) 4 0.117(7) d . . .
  Sb2 Sb 1.0861(2) 1.06421(5) 0.17973(7) Uani 0.0194(4) 4 0.965(6) d . . .
  Bi2 Bi 1.0861(2) 1.06421(5) 0.17973(7) Uani 0.0194(4) 4 0.035(6) d . . .
  Fe1 Fe 1.5 1 0 Uani 0.0226(11) 2 1 d . . .
  S1 S 0.5508(9) 0.8974(2) 0.5031(3) Uani 0.0245(14) 4 1 d . . .
  S7 S 1.5128(9) 1.10537(19) 0.0791(3) Uani 0.0184(12) 4 1 d . . .
  S2 S 1.0500(9) 0.84056(19) 0.3175(2) Uani 0.0162(12) 4 1 d . . .
  S5 S 1.5280(9) 0.9971(2) 0.2841(3) Uani 0.0214(13) 4 1 d . . .
  S4 S 1.0697(9) 0.7311(2) 0.5508(2) Uani 0.0189(12) 4 1 d . . .
  S3 S 1.0214(9) 0.95643(18) 0.0956(2) Uani 0.0158(12) 4 1 d . . .
  S6 S 1.5817(11) 0.7945(2) 0.7244(3) Uani 0.0277(14) 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 S1 . . 2.867(4) ?
  Pb1 S7 . 2_745 2.998(4) ?
  Pb1 S2 . 1_455 3.026(4) ?
  Pb1 S2 . . 3.065(4) ?
  Pb1 S4 . 1_455 2.877(4) ?
  Pb1 S4 . . 2.867(4) ?
  Pb1 S6 . 4_464 3.365(5) ?
  Pb2 S2 . 1_455 2.949(4) ?
  Pb2 S2 . . 2.942(4) ?
  Pb2 S5 . 1_455 3.066(4) ?
  Pb2 S4 . 4_464 3.264(4) ?
  Pb2 S4 . 4_564 3.509(4) ?
  Pb2 S3 . 1_455 3.064(4) ?
  Pb2 S3 . . 3.051(4) ?
  Pb2 S6 . 4_464 3.030(4) ?
  Sb3 Sb2 . 3_776 3.5961(16) ?
  Sb3 Bi2 . 3_776 3.5961(16) ?
  Sb3 S1 . . 3.171(4) ?
  Sb3 S1 . 1_655 2.930(4) ?
  Sb3 S4 . . 2.463(4) ?
  Sb3 S6 . 1_455 2.776(5) ?
  Sb3 S6 . . 2.521(4) ?
  Bi3 Sb2 . 3_776 3.5961(16) ?
  Bi3 Bi2 . 3_776 3.5961(16) ?
  Bi3 S1 . . 3.171(4) ?
  Bi3 S1 . 1_655 2.930(4) ?
  Bi3 S4 . . 2.463(4) ?
  Bi3 S6 . 1_455 2.776(5) ?
  Bi3 S6 . . 2.521(4) ?
  Sb1 S1 . . 3.042(4) ?
  Sb1 S1 . 1_655 2.630(4) ?
  Sb1 S1 . 3_776 3.524(4) ?
  Sb1 S2 . . 2.493(4) ?
  Sb1 S5 . 1_455 3.014(4) ?
  Sb1 S5 . . 2.623(4) ?
  Bi1 S1 . . 3.042(4) ?
  Bi1 S1 . 1_655 2.630(4) ?
  Bi1 S1 . 3_776 3.524(4) ?
  Bi1 S2 . . 2.493(4) ?
  Bi1 S5 . 1_455 3.014(4) ?
  Bi1 S5 . . 2.623(4) ?
  Sb2 Fe1 . . 3.5525(12) ?
  Sb2 S7 . 1_455 2.869(4) ?
  Sb2 S7 . . 2.502(4) ?
  Sb2 S5 . 1_455 3.104(4) ?
  Sb2 S5 . . 2.708(4) ?
  Sb2 S3 . . 2.461(4) ?
  Sb2 S6 . 3_876 3.353(4) ?
  Bi2 Fe1 . . 3.5525(12) ?
  Bi2 S7 . 1_455 2.869(4) ?
  Bi2 S7 . . 2.502(4) ?
  Bi2 S5 . 1_455 3.104(4) ?
  Bi2 S5 . . 2.708(4) ?
  Bi2 S3 . . 2.461(4) ?
  Bi2 S6 . 3_876 3.353(4) ?
  Fe1 S7 . . 2.369(4) ?
  Fe1 S7 . 3_875 2.369(4) ?
  Fe1 S3 . . 2.619(4) ?
  Fe1 S3 . 1_655 2.678(4) ?
  Fe1 S3 . 3_775 2.678(4) ?
  Fe1 S3 . 3_875 2.619(4) ?

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



