data_global

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

_audit_creation_method                   'Jana2020 1.3.0'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic      2021-11-09
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted     2022-01-23
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code      DK5111SUP1
_journal_coeditor_notes
?
_journal_techeditor_code      B220080
_iucr_compatibility_tag          ACTA95
_journal_paper_category      FA
_journal_techeditor_notes
?
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section B'
_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                'Ginga Kitahara'
_publ_contact_author_address
; 
Faculty of Advanced Science and Technology
Kumamoto University
Kumamoto 860-8555
Japan 
;
_publ_contact_author_email               galaxy.kitahara@gmail.com 
_publ_contact_author_fax                 '+81(0)899713554'
_publ_contact_author_phone               '+81(0)899713554'

_publ_requested_journal                  'Acta Crystallographica Section B'
_publ_requested_category                 'Research paper'

_publ_contact_letter
?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Crystal structure, XANES and Charge Distribution investigation of krennerite and
sylvanite: analysis of Au---Te and Te---Te bonds in Au1-xAgxTe2 group
minerals
;
_publ_section_title_footnote
.
loop_
 _publ_author_name
 _publ_author_address
'Ginga Kitahara'
;
Faculty of Advanced Science and Technology
Kumamoto University
Kumamoto 860-8555
Japan 
;
'Akira Yoshiasa'
;
Faculty of Advanced Science and Technology
Kumamoto University
Kumamoto 860-8555
Japan 
;
'Makoto Tokuda'
;
Faculty of Advanced Science and Technology
Kumamoto University
Kumamoto 860-8555
Japan 
;
'Massimo Nespolo'
;
Université de Lorraine
CNRS
CRM2
Nancy
France
;
'Hidetomo Hongu'
;
Faculty of Advanced Science and Technology
Kumamoto University
Kumamoto 860-8555
Japan 
;
'Koichi Momma'
;
Department of Geology
National Science Museum
Tokyo 169-0073
Japan
;
'Ritsuro Miyawaki'
;
Department of Geology
National Science Museum
Tokyo 169-0073
Japan
;
'Kazumasa Sugiyama'
;
Institute for Materials Research
Tohoku University
Sendai
Japan
;


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

# 5. CHEMICAL DATA

_chemical_name_systematic
?
_chemical_name_common                    Krennerite
_chemical_formula_moiety                 'Ag0.1245 Au0.8755 Te2'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Ag0.1245 Au0.8755 Te2'
_chemical_formula_weight                 441.5
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'P m a 2'
_symmetry_space_group_name_Hall          'P 2 -2a'
_symmetry_Int_Tables_number              28

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

_cell_length_a                           16.5937(3)
_cell_length_b                           8.83100(10)
_cell_length_c                           4.47860(10)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             656.29(2)

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 1.005(2)
1 0 0
0 1 0
0 0 1
2 -0.005(2)
-1 0 0
0 -1 0
0 0 -1

_cell_formula_units_Z                    8

_cell_measurement_reflns_used            4231
_cell_measurement_theta_min              3.37
_cell_measurement_theta_max              40.55
_cell_measurement_temperature            293
_cell_special_details
?

_exptl_crystal_density_diffrn            8.9361
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1432

_exptl_absorpt_coefficient_mu            57.305
_exptl_crystal_description               'prism'
_exptl_crystal_size_max                  0.061
_exptl_crystal_size_mid                  0.043
_exptl_crystal_size_min                  0.036
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    'yellow'
_exptl_absorpt_correction_type           integration
_exptl_absorpt_process_details           'Busing, W.R. and Levy, H.A. 1957. High-Speed Computation of the Absorption Correction for Single Crystal Diffraction Measurements. Acta Cryst. 10, 180-182.'
_exptl_absorpt_correction_T_min          0.110
_exptl_absorpt_correction_T_max          0.253
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              293
_diffrn_source                           ?
_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          'graphite'
_diffrn_measurement_device               'κ-geometry diffractometer'
_diffrn_measurement_device_type          'Rigaku XtaLAB Synergy-S'
_diffrn_detector                         'HyPix-6000 detector'
_diffrn_detector_area_resol_mean         10
_diffrn_measurement_method               ω
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    48587
_diffrn_reflns_theta_min                 3.37
_diffrn_reflns_theta_max                 40.55
_diffrn_reflns_theta_full                40.55
_diffrn_measured_fraction_theta_max      0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_av_R_equivalents          0.0403
_diffrn_reflns_av_unetI/netI             0.0205
_diffrn_reflns_limit_h_min               -30
_diffrn_reflns_limit_h_max               30
_diffrn_reflns_limit_k_min               -15
_diffrn_reflns_limit_k_max               16
_diffrn_reflns_limit_l_min               -8
_diffrn_reflns_limit_l_max               8
_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                     4231
_reflns_number_gt                        3779
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0181
_refine_ls_wR_factor_gt                  0.0379
_refine_ls_R_factor_all                  0.0222
_refine_ls_wR_factor_ref                 0.0389
_refine_ls_goodness_of_fit_ref           0.9709
_refine_ls_goodness_of_fit_gt            1.0016
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 4231
_refine_ls_number_parameters             63
_refine_ls_number_restraints             0
_refine_ls_number_constraints            14
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0067
_refine_ls_shift/su_mean                 0.0009
_refine_diff_density_max                 1.38
_refine_diff_density_min                 -4.03
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_extinction_expression         ?
_refine_ls_abs_structure_details
;  1906 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack           -0.005(2)
_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'
 Au  -2.0133  8.8022
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Te  -0.5308  1.6751
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_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
  Au1 Au 0 0 0.00370(5) Uani 0.01733(6) 2 0.826(2) d . . .
  Ag1 Ag 0 0 0.00370(5) Uani 0.01733(6) 2 0.174(2) d . . .
  Au2 Au 0.75 0.68062(3) 1.01425(6) Uani 0.01917(7) 2 0.676(2) d . . .
  Ag2 Ag 0.75 0.68062(3) 1.01425(6) Uani 0.01917(7) 2 0.324(2) d . . .
  Au3 Au 0.873367(9) 0.335341(16) 0.51797(4) Uani 0.01359(3) 4 1 d . . .
  Te1 Te 0.75 0.98428(4) 0.05676(8) Uani 0.01388(8) 2 1 d . . .
  Te2 Te 0.75 0.38115(3) 0.13380(8) Uani 0.01273(7) 2 1 d . . .
  Te3 Te -0.007587(13) 0.30143(2) 0.92478(7) Uani 0.01296(5) 4 1 d . . .
  Te4 Te 0.873352(14) 0.63863(3) 0.54224(7) Uani 0.01417(6) 4 1 d . . .
  Te5 Te 0.878789(13) 0.03379(3) 0.47508(6) Uani 0.01394(6) 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
  Au1 Ag1 . . 0 ?
  Au1 Te3 . 1_554 2.6882(2) ?
  Au1 Te3 . 2_554 2.6882(2) ?
  Au1 Te5 . 1_455 2.9311(3) ?
  Au1 Te5 . 2_655 2.9311(3) ?
  Ag1 Te3 . 1_554 2.6882(2) ?
  Ag1 Te3 . 2_554 2.6882(2) ?
  Ag1 Te5 . 1_455 2.9311(3) ?
  Ag1 Te5 . 2_655 2.9311(3) ?
  Au2 Ag2 . . 0 ?
  Au2 Te1 . 1_556 2.6884(4) ?
  Au2 Te2 . 1_556 2.6983(4) ?
  Ag2 Te1 . 1_556 2.6884(4) ?
  Ag2 Te2 . 1_556 2.6983(4) ?
  Au3 Te2 . . 2.7046(3) ?
  Au3 Te3 . 1_655 2.7039(3) ?
  Au3 Te4 . . 2.6805(3) ?
  Au3 Te5 . . 2.6714(3) ?
  Te1 Te5 . 1_565 2.8755(4) ?
  Te1 Te5 . 4_665 2.8755(4) ?
  Te3 Te4 . 2_665 2.8595(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
  Ag1 Au1 Te3 . . 1_554 0 ?
  Ag1 Au1 Te3 . . 2_554 0 ?
  Ag1 Au1 Te5 . . 1_455 0 ?
  Ag1 Au1 Te5 . . 2_655 0 ?
  Te3 Au1 Te3 1_554 . 2_554 164.890(13) ?
  Te3 Au1 Te5 1_554 . 1_455 87.808(8) ?
  Te3 Au1 Te5 1_554 . 2_655 103.158(8) ?
  Te3 Au1 Te5 2_554 . 1_455 103.158(8) ?
  Te3 Au1 Te5 2_554 . 2_655 87.808(8) ?
  Te5 Au1 Te5 1_455 . 2_655 87.849(9) ?
  Au1 Ag1 Te3 . . 1_554 0 ?
  Au1 Ag1 Te3 . . 2_554 0 ?
  Au1 Ag1 Te5 . . 1_455 0 ?
  Au1 Ag1 Te5 . . 2_655 0 ?
  Te3 Ag1 Te3 1_554 . 2_554 164.890(13) ?
  Te3 Ag1 Te5 1_554 . 1_455 87.808(8) ?
  Te3 Ag1 Te5 1_554 . 2_655 103.158(8) ?
  Te3 Ag1 Te5 2_554 . 1_455 103.158(8) ?
  Te3 Ag1 Te5 2_554 . 2_655 87.808(8) ?
  Te5 Ag1 Te5 1_455 . 2_655 87.849(9) ?
  Ag2 Au2 Te1 . . 1_556 0 ?
  Ag2 Au2 Te2 . . 1_556 0 ?
  Te1 Au2 Te2 1_556 . 1_556 164.494(15) ?
  Au2 Ag2 Te1 . . 1_556 0 ?
  Au2 Ag2 Te2 . . 1_556 0 ?
  Te1 Ag2 Te2 1_556 . 1_556 164.494(15) ?
  Te2 Au3 Te3 . . 1_655 176.554(11) ?
  Te2 Au3 Te4 . . . 82.892(9) ?
  Te2 Au3 Te5 . . . 97.404(10) ?
  Te3 Au3 Te4 1_655 . . 94.785(9) ?
  Te3 Au3 Te5 1_655 . . 85.034(8) ?
  Te4 Au3 Te5 . . . 177.364(11) ?
  Au2 Te1 Ag2 1_554 . 1_554 0 ?
  Au2 Te1 Te5 1_554 . 1_565 101.409(11) ?
  Au2 Te1 Te5 1_554 . 4_665 101.409(11) ?
  Ag2 Te1 Te5 1_554 . 1_565 101.409(11) ?
  Ag2 Te1 Te5 1_554 . 4_665 101.409(11) ?
  Te5 Te1 Te5 1_565 . 4_665 96.011(13) ?
  Au2 Te2 Ag2 1_554 . 1_554 0 ?
  Au2 Te2 Au3 1_554 . . 105.834(9) ?
  Au2 Te2 Au3 1_554 . 4_655 105.834(9) ?
  Ag2 Te2 Au3 1_554 . . 105.834(9) ?
  Ag2 Te2 Au3 1_554 . 4_655 105.834(9) ?
  Au3 Te2 Au3 . . 4_655 98.385(12) ?
  Au1 Te3 Ag1 1_556 . 1_556 0 ?
  Au1 Te3 Au3 1_556 . 1_455 103.443(9) ?
  Au1 Te3 Te4 1_556 . 2_665 103.039(9) ?
  Ag1 Te3 Au3 1_556 . 1_455 103.443(9) ?
  Ag1 Te3 Te4 1_556 . 2_665 103.039(9) ?
  Au3 Te3 Te4 1_455 . 2_665 98.330(12) ?
  Au3 Te4 Te3 . . 2_665 102.075(10) ?
  Au1 Te5 Ag1 1_655 . 1_655 0 ?
  Au1 Te5 Au3 1_655 . . 100.159(9) ?
  Au1 Te5 Te1 1_655 . 1_545 91.446(10) ?
  Ag1 Te5 Au3 1_655 . . 100.159(9) ?
  Ag1 Te5 Te1 1_655 . 1_545 91.446(10) ?
  Au3 Te5 Te1 . . 1_545 99.985(11) ?

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




_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n

loop_
_publcif_info_cif.paper_type
 CB

loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{48009529-5a0b-47a7-81bd-8fea97f7aaf0}" "_publcif_info_datablock.publ_exptl"

loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{a49bf7d7-d4e0-4a22-a979-f97b844d51a7}' y y y
'{c2646911-dc9f-4331-9960-5f20b1a04551}' y y y
'{48009529-5a0b-47a7-81bd-8fea97f7aaf0}' ? ? ?

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
Datablock_name



_publcif_funding_html
;
;




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

data_sylvanite
_publcif_datablock.id '{c2646911-dc9f-4331-9960-5f20b1a04551}'

#I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
?
_chemical_name_common                    Sylvanite
_chemical_formula_moiety                 'Ag0.32 Au0.68 Te2'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Ag0.32 Au0.68 Te2'
_chemical_formula_weight                 423.7
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'B2/e'
_symmetry_space_group_name_Hall          '-P 2yc'
_symmetry_Int_Tables_number              13

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,y,-z+1/2
 3   -x,-y,-z
 4   x,-y,z+1/2
 5   x+1/2,y,z+1/2
 6   -x+1/2,y,-z
 7   -x+1/2,-y,-z+1/2
 8   x+1/2,-y,z

_cell_length_a                           10.136(6)
_cell_length_b                           4.48350(10)
_cell_length_c                           14.6444(15)
_cell_angle_alpha                        90
_cell_angle_beta                         90.21(3)
_cell_angle_gamma                        90
_cell_volume                             665.5(4)

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
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    8

_cell_measurement_reflns_used            2105
_cell_measurement_theta_min              4.02
_cell_measurement_theta_max              40.62
_cell_measurement_temperature            293
_cell_special_details
?

_exptl_crystal_density_diffrn            8.4568
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1383

_exptl_absorpt_coefficient_mu            48.881
_exptl_crystal_description               'prism'
_exptl_crystal_size_max                  0.057
_exptl_crystal_size_mid                  0.049
_exptl_crystal_size_min                  0.044
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    'yellow'
_exptl_absorpt_correction_type           integration
_exptl_absorpt_process_details           'Busing, W.R. and Levy, H.A. 1957. High-Speed Computation of the Absorption Correction for Single Crystal Diffraction Measurements. Acta Cryst. 10, 180-182.'
_exptl_absorpt_correction_T_min          0.161
_exptl_absorpt_correction_T_max          0.262
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              293
_diffrn_source                           ?
_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          'graphite'
_diffrn_measurement_device               'κ-geometry diffractometer'
_diffrn_measurement_device_type          'Rigaku XtaLAB Synergy-S'
_diffrn_detector                         'HyPix-6000 detector'
_diffrn_detector_area_resol_mean         10
_diffrn_measurement_method               ω
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    22154
_diffrn_reflns_theta_min                 4.02
_diffrn_reflns_theta_max                 40.64
_diffrn_reflns_theta_full                40.62
_diffrn_measured_fraction_theta_max      0.98
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0447
_diffrn_reflns_av_unetI/netI             0.0192
_diffrn_reflns_limit_h_min               -18
_diffrn_reflns_limit_h_max               18
_diffrn_reflns_limit_k_min               -8
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -26
_diffrn_reflns_limit_l_max               26
_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                     2105
_reflns_number_gt                        1844
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0188
_refine_ls_wR_factor_gt                  0.0417
_refine_ls_R_factor_all                  0.0233
_refine_ls_wR_factor_ref                 0.0431
_refine_ls_goodness_of_fit_ref           1.0983
_refine_ls_goodness_of_fit_gt            1.1345
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 2105
_refine_ls_number_parameters             31
_refine_ls_number_restraints             0
_refine_ls_number_constraints            6
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0238
_refine_ls_shift/su_mean                 0.0056
_refine_diff_density_max                 1.55
_refine_diff_density_min                 -3.34
_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'
 Au  -2.0133  8.8022
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Te  -0.5308  1.6751
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_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
  Au1 Au 0 0 0 Uani 0.01388(3) 4 1 d . . .
  Au2 Au 0 0.51632(6) 0.25 Uani 0.02237(7) 4 0.3609(19) d . . .
  Ag2 Ag 0 0.51632(6) 0.25 Uani 0.02237(7) 4 0.6391(19) d . . .
  Te1 Te 0.149428(18) 0.02793(4) -0.149336(13) Uani 0.01469(4) 8 1 d . . .
  Te2 Te 0.140673(16) 0.40559(4) 0.095699(12) Uani 0.01390(4) 8 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
  Au1 Te1 . . 2.6677(14) ?
  Au1 Te1 . 3_555 2.6677(14) ?
  Au1 Te2 . . 2.6999(10) ?
  Au1 Te2 . 3_555 2.6999(10) ?
  Au2 Ag2 . . 0 ?
  Au2 Te1 . 3_565 2.9370(11) ?
  Au2 Te1 . 4_565 2.9370(11) ?
  Au2 Te2 . . 2.7220(13) ?
  Au2 Te2 . 2_555 2.7220(13) ?
  Ag2 Te1 . 3_565 2.9370(11) ?
  Ag2 Te1 . 4_565 2.9370(11) ?
  Ag2 Te2 . . 2.7220(13) ?
  Ag2 Te2 . 2_555 2.7220(13) ?
  Te1 Te2 . 6_555 2.8281(19) ?

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
  Te1 Au1 Te1 . . 3_555 180 ?
  Te1 Au1 Te2 . . . 95.37(3) ?
  Te1 Au1 Te2 . . 3_555 84.63(3) ?
  Te1 Au1 Te2 3_555 . . 84.63(3) ?
  Te1 Au1 Te2 3_555 . 3_555 95.37(3) ?
  Te2 Au1 Te2 . . 3_555 180 ?
  Ag2 Au2 Te1 . . 3_565 0 ?
  Ag2 Au2 Te1 . . 4_565 0 ?
  Ag2 Au2 Te2 . . . 0 ?
  Ag2 Au2 Te2 . . 2_555 0 ?
  Te1 Au2 Te1 3_565 . 4_565 91.83(2) ?
  Te1 Au2 Te2 3_565 . . 88.91(2) ?
  Te1 Au2 Te2 3_565 . 2_555 105.83(3) ?
  Te1 Au2 Te2 4_565 . . 105.83(3) ?
  Te1 Au2 Te2 4_565 . 2_555 88.91(2) ?
  Te2 Au2 Te2 . . 2_555 158.983(13) ?
  Au2 Ag2 Te1 . . 3_565 0 ?
  Au2 Ag2 Te1 . . 4_565 0 ?
  Au2 Ag2 Te2 . . . 0 ?
  Au2 Ag2 Te2 . . 2_555 0 ?
  Te1 Ag2 Te1 3_565 . 4_565 91.83(2) ?
  Te1 Ag2 Te2 3_565 . . 88.91(2) ?
  Te1 Ag2 Te2 3_565 . 2_555 105.83(3) ?
  Te1 Ag2 Te2 4_565 . . 105.83(3) ?
  Te1 Ag2 Te2 4_565 . 2_555 88.91(2) ?
  Te2 Ag2 Te2 . . 2_555 158.983(13) ?
  Au1 Te1 Au2 . . 3_565 98.68(3) ?
  Au1 Te1 Ag2 . . 3_565 98.68(3) ?
  Au1 Te1 Te2 . . 6_555 103.25(3) ?
  Au2 Te1 Ag2 3_565 . 3_565 0 ?
  Au2 Te1 Te2 3_565 . 6_555 96.25(3) ?
  Ag2 Te1 Te2 3_565 . 6_555 96.25(3) ?
  Au1 Te2 Au2 . . . 106.05(3) ?
  Au1 Te2 Ag2 . . . 106.05(3) ?
  Au1 Te2 Te1 . . 6_555 97.83(3) ?
  Au2 Te2 Ag2 . . . 0 ?
  Au2 Te2 Te1 . . 6_555 105.93(3) ?
  Ag2 Te2 Te1 . . 6_555 105.93(3) ?

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




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

# start Validation Reply Form
_vrf_SYMMG01_I
;
PROBLEM: Unrecognised _symmetry_space_group_name_H-M
RESPONSE: B2/e is an unconventional setting of P2/c, chosen to show the pseudo-orthorhombic metric of the lattice
;
_vrf_SYMMG02_I
;
PROBLEM: Supplied _symmetry_space_group_name_H-M not recognised
RESPONSE: B2/e is an unconventional setting of P2/c, chosen to show the pseudo-orthorhombic metric of the lattice
;
_vrf_PLAT075_I
;
PROBLEM: Occupancy      2.000 Greater Than 1.0 for ......          TE1     
RESPONSE: The multiplicity of the Wyckoff positions in the B-centred setting is twice of that in the primitive setting of the space group. ChekCIF works on the basis of the space-group number and performs a check assuming the multiplicity of the Wyckoff position in the standard setting. The occupancy is 1, not 2, once the correct multiplicity (8 instead of t 4) of the Wyckoff position in the unconventional setting is taken into account.
;
_vrf_PLAT123_I
;
PROBLEM: Uninterpretable or Inconsistent Space Group Info     Please Check 
RESPONSE: B2/e is an unconventional setting of P2/c, chosen to show the pseudo-orthorhombic metric of the lattice
;
_vrf_PLAT129_I
;
PROBLEM: Unusual Space Group Specified ..................       B2/e Check 
RESPONSE: B2/e is an unconventional setting of P2/c, chosen to show the pseudo-orthorhombic metric of the lattice
;
# end Validation Reply Form

# CIFX: Changed following block name from global


data_krennerite
_publcif_datablock.id '{a49bf7d7-d4e0-4a22-a979-f97b844d51a7}'

