#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2102083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102083
loop_
_publ_author_name
'Gaudin, E.'
'Boucher, F.'
'Petricek, V.'
'Taulelle, F.'
'Evain, M.'
_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_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Cu7 P Se6'
_chemical_formula_weight         949.56
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   F-43m
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1130(10)
_cell_length_b                   10.1130(10)
_cell_length_c                   10.1130(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    353
_cell_volume                     1034.3(3)
_diffrn_ambient_temperature      353
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_number            1726
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  60
_exptl_absorpt_coefficient_mu    35.32
_exptl_absorpt_correction_T_max  .0878
_exptl_absorpt_correction_T_min  .0452
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'metallic lustre'
_exptl_crystal_density_diffrn    6.096
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1688
_exptl_crystal_size_rad          .069
_refine_diff_density_max         .69
_refine_diff_density_min         -.76
_refine_ls_extinction_coef       .172(8)
_refine_ls_extinction_method     'Type I, Gaussian (Becker \& Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.09
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_number_parameters     31
_refine_ls_number_reflns         300
_refine_ls_R_factor_all          .0201
_refine_ls_R_factor_gt           .0201
_refine_ls_shift/su_max          <0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w =1/[\s^2^|Fo| + (0.015|Fo|)^2^]'
_refine_ls_wR_factor_all         .0245
_refine_ls_wR_factor_ref         .0245
_reflns_number_gt                300
_reflns_number_total             368
_reflns_threshold_expression     I>3.0\s(I)
_[local]_cod_data_source_file    lc0017.cif
_cod_depositor_comments
;
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 
;
_cod_database_code               2102083
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P .0098(3) .0098 .0098 0 0 0
Se1 .01622(12) .01622 .01622 -.00362(7) -.00362 -.00362
Se2 .0330(4) .0330 .0330 0 0 0
Se3 .0273(4) .0273 .0273 0 0 0
Cu1 .0479(14) .0479 .057(2) .004(2) -.0008(12) -.0008(12)
Cu2 .09(2) .09 .030(3) .06(2) -.019(9) -.019
Cu3 .24(2) .24 .24 -.101(10) -.101 -.101
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P .75 .75 .75 .0098(2)
Se1 .87576(5) .87576 .87576 .01623(7)
Se2 .25 .25 .25 .0330(2)
Se3 .5 .5 .5 .0273(2)
Cu1 .0787(8) .0787 .2673(6) .0511(10)
Cu2 .016(3) .016 .2757(8) .068(10)
Cu3 .1286(8) .1286 .3714 .243(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P Se 2.2028(5) yes
Cu3 Se2 2.127(8) yes
Cu3 Se3 2.252(8) yes
Cu2* Se3 2.2279 yes
Cu2* Se1 2.373(5) yes
Cu1* Se1 2.4982(5) yes
Cu1* Se3 2.5611 yes
Cu1* Se2 2.5800 yes