#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9007699
loop_
_publ_author_name
'Gaudin, E.'
'Boucher, F.'
'Petricek, V.'
'Taulelle, F.'
'Evain, M.'
_publ_section_title
;
 Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type
 ionic conductors. II. beta- and gamma-Cu7PSe6
 Note: T = 293 K
;
_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_name_mineral           beta-Cu7PSe6
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.1080
_cell_length_b                   10.1080
_cell_length_c                   10.1080
_cell_volume                     1032.751
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    6.107
_[local]_cod_chemical_formula_sum_orig 'P Se6 Cu7'
_cod_database_code               9007699
_amcsd_database_code             AMCSD#0009702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
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 0.01030 0.01030 0.01030 -0.00020 -0.00020 -0.00020
Se1a 0.01480 0.01480 0.01480 -0.00260 -0.00260 -0.00260
Se1b 0.01320 0.01450 0.01240 -0.00260 -0.00180 -0.00290
Se2 0.02100 0.02100 0.02100 0.00220 0.00220 0.00220
Se3 0.02210 0.02210 0.02210 0.00410 0.00410 0.00410
Cu1 0.03160 0.04950 0.05790 0.00030 0.00250 -0.00290
Cu2a 0.07700 0.08000 0.02130 0.00500 0.01000 0.05600
Cu2b 0.03600 0.03200 0.02800 -0.00300 0.00400 0.00500
Cu3 0.19900 0.19900 0.19900 -0.08800 -0.08800 -0.08800
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
P 0.74850 0.74850 0.74850 1.00000 0.01030
Se1a 0.87477 0.87477 0.87477 1.00000 0.01480
Se1b 0.37079 0.37645 0.88083 1.00000 0.01340
Se2 0.23601 0.23601 0.23601 1.00000 0.02100
Se3 0.49079 0.49079 0.49079 1.00000 0.02210
Cu1 0.07200 -0.08920 -0.26960 1.00000 0.04630
Cu2a 0.00240 0.00340 0.27950 0.68000 0.05900
Cu2b 0.06360 0.05780 0.26390 0.32000 0.03200
Cu3 0.36080 0.36080 0.36080 1.00000 0.19900