#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007699
_chemical_name 'beta-Cu7PSe6'
loop_
_publ_author_name
'Gaudin E'
'Boucher F'
'Petricek V'
'Taulelle F'
'Evain M'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 56
_journal_year 2000
_journal_page_first 402
_journal_page_last 408
_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
;
_chemical_formula_sum 'P Se6 Cu7'
_cell_length_a 10.1080
_cell_length_b 10.1080
_cell_length_c 10.1080
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1032.751
_symmetry_space_group_name_H-M 'P 21 3'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_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