Structure of Pb-rich chabournéite from Jas Roux, France.
Biagioni, Cristian; Moëlo, Yves; Favreau, Georges; Bourgoin, Vincent; Boulliard, Jean Claude; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 71 (2015) 81–88; doi:10.1107/S2052520614028157

data_2310154
_publ_section_title
;
 Structure of Pb-rich chabourn\'eite from Jas Roux, France.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           BP5073
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              81
_journal_page_last               88
_journal_paper_doi               10.1107/S2052520614028157
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'As39.51 Pb6.13 S136 Sb41.51 Tl16.85'
_chemical_formula_weight         17088.93
_chemical_name_systematic        ?
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                83.351(2)
_cell_angle_beta                 90.958(2)
_cell_angle_gamma                84.275(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5197(4)
_cell_length_b                   42.461(2)
_cell_length_c                   16.293(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5823(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.901
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            153075
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.637
_diffrn_reflns_theta_min         0.971
_exptl_absorpt_coefficient_mu    27.555
_exptl_absorpt_correction_T_max  0.010
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.873
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_F_000             7464.5
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.303
_refine_diff_density_min         -6.029
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2160
_refine_ls_number_reflns         80060
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+287.3455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                36550
_reflns_number_total             80060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5073sup1.cif
_cod_data_source_block           I
_cod_database_code               2310154
_cod_database_fobs_code          2310154
_shelx_hkl_checksum              41616
_shelx_res_checksum              98148
_shelxl_version_number           2.014