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

_audit_update_record
;
2019-12-09 # Formatted by publCIF
;
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 11/10/2017'


# 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. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.

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.

# 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_maletoyvayamite


_atom_sites_solution_primary   direct
#Added by publCIF




_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                    'Au3 Se4 Te6'
_chemical_formula_weight                 1672.3
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   triclinic
_symmetry_space_group_name_H-M           'P -1'
_symmetry_space_group_name_Hall          '-P 1'
_symmetry_Int_Tables_number              2

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,-z

_cell_length_a                           8.9697(8)
_cell_length_b                           9.1117(9)
_cell_length_c                           9.3034(7)
_cell_angle_alpha                        97.346(7)
_cell_angle_beta                         107.143(7)
_cell_angle_gamma                        101.671(8)
_cell_volume                             697.13(11)

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 0.813(5)
1 0 0
0 1 0
0 0 1
2 0.187(5)
-1 0.5359 -0.0015
0 1 0
0.0012 0.4006 -1

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            1834
_cell_measurement_theta_min              3.53
_cell_measurement_theta_max              29.07
_cell_measurement_temperature            296.65(17)
_cell_special_details
?

_exptl_crystal_density_diffrn            7.9669
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1370

_exptl_absorpt_coefficient_mu            54.194
_exptl_crystal_description               block
_exptl_crystal_size_max                  0.041
_exptl_crystal_size_mid                  0.027
_exptl_crystal_size_min                  0.022
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    black
_exptl_absorpt_correction_type           multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.417
_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              296.65
_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         10.4054
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    4506
_diffrn_reflns_theta_min                 2.93
_diffrn_reflns_theta_max                 29.37
_diffrn_reflns_theta_full                20.23
_diffrn_measured_fraction_theta_max      0.79
_diffrn_measured_fraction_theta_full     0.97
_diffrn_reflns_av_R_equivalents          0.0201
_diffrn_reflns_av_unetI/netI             0.0378
_diffrn_reflns_limit_h_min               -11
_diffrn_reflns_limit_h_max               9
_diffrn_reflns_limit_k_min               -10
_diffrn_reflns_limit_k_max               12
_diffrn_reflns_limit_l_min               -12
_diffrn_reflns_limit_l_max               12
_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                     2670
_reflns_number_gt                        2042
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0375
_refine_ls_wR_factor_gt                  0.0840
_refine_ls_R_factor_all                  0.0552
_refine_ls_wR_factor_ref                 0.0899
_refine_ls_goodness_of_fit_ref           1.49
_refine_ls_goodness_of_fit_gt            1.60
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 2670
_refine_ls_number_parameters             119
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0071
_refine_ls_shift/su_mean                 0.0010
_refine_diff_density_max                 2.94
_refine_diff_density_min                 -2.52
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_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
 Au  -2.0133  8.8022
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Se  -0.0929  2.2259
 '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
 'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement
 'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction
 'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

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

# 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 0.57821(8) 0.79878(7) 0.55869(7) Uani 0.0159(2) 2 1 d . . .
  Au2 Au 0.40703(8) 0.49520(8) 0.18605(7) Uani 0.0176(2) 2 1 d . . .
  Au3 Au 0.81147(8) 0.50400(7) 0.50172(7) Uani 0.0168(2) 2 1 d . . .
  Te1 Te 0.90033(15) 0.50433(14) 0.81158(13) Uani 0.0198(4) 2 1 d . . .
  Te2 Te 0.33769(15) 0.18930(13) 0.13753(12) Uani 0.0200(4) 2 1 d . . .
  Te3 Te 0.50052(15) 0.80129(13) 0.25781(12) Uani 0.0211(4) 2 1 d . . .
  Te4 Te 0.71589(14) 0.49782(13) 0.19084(12) Uani 0.0206(4) 2 1 d . . .
  Te5 Te 0.72393(14) 0.19795(13) 0.45472(13) Uani 0.0212(4) 2 1 d . . .
  Te6 Te 0.88417(13) 0.80990(13) 0.57515(13) Uani 0.0201(4) 2 1 d . . .
  Se1 Se 0.9915(2) 0.82223(19) 0.87686(18) Uani 0.0173(6) 2 1 d . . .
  Se2 Se 0.6321(2) 0.18272(20) 0.12504(18) Uani 0.0184(6) 2 1 d . . .
  Se3 Se 0.8290(2) 0.1884(2) 0.75238(19) Uani 0.0199(6) 2 1 d . . .
  Se4 Se 0.7948(2) 0.81898(19) 0.24778(18) Uani 0.0181(6) 2 1 d . . .


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

# 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 Te2 . 2_666 2.6833(13) ?
  Au1 Te3 . . 2.6822(13) ?
  Au1 Te5 . 2_666 2.6824(15) ?
  Au1 Te6 . . 2.6835(14) ?
  Au2 Te1 . 2_666 2.7644(16) ?
  Au2 Te2 . . 2.6778(13) ?
  Au2 Te3 . . 2.6786(13) ?
  Au2 Te4 . . 2.7528(15) ?
  Au3 Te1 . . 2.7546(13) ?
  Au3 Te4 . . 2.7532(12) ?
  Au3 Te5 . . 2.6803(13) ?
  Au3 Te6 . . 2.6788(13) ?


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

# 11. STRUCTURE-FACTOR LIST



