data_global
_amcsd_formula_title 'gamma-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 = 353 K
;
_database_code_amcsd 0009920
_chemical_formula_sum 'P Se6 Cu6.996'
_cell_length_a 10.1130
_cell_length_b 10.1130
_cell_length_c 10.1130
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1034.284
_exptl_crystal_density_diffrn      6.096
_symmetry_space_group_name_H-M 'F -4 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-z,x,-y'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  '-y,z,-x'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  'x,-z,-y'
  'x,1/2-z,1/2-y'
  '1/2+x,-z,1/2-y'
  '1/2+x,1/2-z,-y'
  'z,-y,-x'
  'z,1/2-y,1/2-x'
  '1/2+z,-y,1/2-x'
  '1/2+z,1/2-y,-x'
  'y,-x,-z'
  'y,1/2-x,1/2-z'
  '1/2+y,-x,1/2-z'
  '1/2+y,1/2-x,-z'
  'x,z,y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  'z,y,x'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  'y,x,z'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  '-z,-x,y'
  '-z,1/2-x,1/2+y'
  '1/2-z,-x,1/2+y'
  '1/2-z,1/2-x,y'
  '-y,-z,x'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  'z,-x,-y'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  'y,-z,-x'
  'y,1/2-z,1/2-x'
  '1/2+y,-z,1/2-x'
  '1/2+y,1/2-z,-x'
  'x,-y,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,z,-y'
  '-x,1/2+z,1/2-y'
  '1/2-x,z,1/2-y'
  '1/2-x,1/2+z,-y'
  '-z,y,-x'
  '-z,1/2+y,1/2-x'
  '1/2-z,y,1/2-x'
  '1/2-z,1/2+y,-x'
  '-y,x,-z'
  '-y,1/2+x,1/2-z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2+x,-z'
  '-x,-z,y'
  '-x,1/2-z,1/2+y'
  '1/2-x,-z,1/2+y'
  '1/2-x,1/2-z,y'
  '-z,-y,x'
  '-z,1/2-y,1/2+x'
  '1/2-z,-y,1/2+x'
  '1/2-z,1/2-y,x'
  '-y,-x,z'
  '-y,1/2-x,1/2+z'
  '1/2-y,-x,1/2+z'
  '1/2-y,1/2-x,z'
  'z,x,y'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  'y,z,x'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
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   0.75000   0.75000   0.75000   1.00000   0.00980
Se1   0.87576   0.87576   0.87576   1.00000   0.01623
Se2   0.25000   0.25000   0.25000   1.00000   0.03300
Se3   0.50000   0.50000   0.50000   1.00000   0.02730
Cu1   0.07870   0.07870   0.26730   0.31400   0.05110
Cu2   0.01600   0.01600   0.27570   0.17900   0.06800
Cu3   0.12860   0.12860   0.37140   0.27000   0.24300
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 0.00980 0.00980 0.00980 0.00000 0.00000 0.00000
Se1 0.01622 0.01622 0.01622 -0.00362 -0.00362 -0.00362
Se2 0.03300 0.03300 0.03300 0.00000 0.00000 0.00000
Se3 0.02730 0.02730 0.02730 0.00000 0.00000 0.00000
Cu1 0.04790 0.04790 0.05700 -0.00080 -0.00080 0.00400
Cu2 0.09000 0.09000 0.03000 -0.01900 -0.01900 0.06000
Cu3 0.24000 0.24000 0.24000 -0.10100 -0.10100 -0.10100