Structures and phase transitions of the <i>A</i>~7~PSe~6~ (<i>A</i>~=~Ag, Cu) argyrodite-type ionic conductors. II. β- and γ-Cu~7~PSe~6~
Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.; Evain, M.; Acta Crystallographica Section B 56 (2000) 402–408; doi:10.1107/S0108768199016614

data_2102082
_publ_section_title
;
 Structures and phase transitions of the <i>A</i>~7~PSe~6~
 (<i>A</i>~=~Ag, Cu) argyrodite-type ionic conductors. II. \b- and
 \g-Cu~7~PSe~6~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              402
_journal_page_last               408
_journal_paper_doi               10.1107/S0108768199016614
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Cu7 P Se6'
_chemical_formula_weight         949.56
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1080(4)
_cell_length_b                   10.1080(4)
_cell_length_c                   10.1080(4)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293
_cell_volume                     1032.75(12)
_database_code_amcsd             0009919
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     .56090
_diffrn_reflns_av_R_equivalents  .057
_diffrn_reflns_number            10070
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.628
_exptl_absorpt_correction_T_max  .1358
_exptl_absorpt_correction_T_min  .1123
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'metallic lustre'
_exptl_crystal_density_diffrn    6.105
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1688
_exptl_crystal_size_rad          .086
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.14
_refine_ls_extinction_coef       .1056(4)
_refine_ls_extinction_method     'Type I, Gaussian (Becker \& Coppens, 1974)'
_refine_ls_goodness_of_fit_all   .80
_refine_ls_goodness_of_fit_ref   .80
_refine_ls_number_parameters     70
_refine_ls_number_reflns         874
_refine_ls_R_factor_all          .0297
_refine_ls_R_factor_gt           .0297
_refine_ls_shift/su_max          <0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w =1/[\s^2^|F~o~| + (0.016|Fo|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0317
_refine_ls_wR_factor_ref         .0317
_reflns_number_gt                874
_reflns_number_total             1627
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            lc0017.cif
_cod_depositor_comments
;
 Adding atom site occupancy values and marking atoms 'Cu2a' and 'Cu2b' as
 belonging to disorder groups '1' and '2' respectively after consulting the
 original publication.

 Antanas Vaitkus,
 2017-12-01

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =1/[\s^2^|F~o~| +
(0.016|Fo|)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w =1/[\s^2^|F~o~| + (0.016|Fo|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2102082
_amcsd_formula_title             beta-Cu7PSe6