Structural complexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)~16~(Sb,As)~2~S~11~
M. Evain; L. Bindi; S. Menchetti; Acta Crystallographica Section B 62 (2006) 447–456; doi:10.1107/S010876810600975X

data_2100484
_publ_section_title
;
 Structural complexity in minerals: twinning, polytypism and disorder
 in the crystal structure of polybasite, (Ag,Cu)~16~(Sb,As)~2~S~11~
;
_journal_coeditor_code           LC5045
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              447
_journal_page_last               456
_journal_paper_doi               10.1107/S010876810600975X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ag14.52 Cu1.48 S11 Sb2'
_chemical_formula_weight         2256.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   15.0954(12)
_cell_length_b                   15.0954(12)
_cell_length_c                   11.8825(8)
_cell_measurement_reflns_used    162
_cell_measurement_temperature    120
_cell_measurement_theta_max      35
_cell_measurement_theta_min      6.4
_cell_volume                     2344.9(3)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       '\w, \f'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         6.40
_diffrn_standards_number         102310
_exptl_absorpt_coefficient_mu    16.32
_exptl_absorpt_correction_T_max  0.417
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.3896
_exptl_crystal_description       block
_exptl_crystal_F_000             4013
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       0.108(16)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_number_parameters     224
_refine_ls_number_reflns         6847
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000484F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                6224
_reflns_number_total             6847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lc5045.cif
_cod_data_source_block           polybasite221
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 3;2"'
_cod_database_code               2100484