data_global
_amcsd_formula_title 'Cu In P2 Se6'
loop_
_publ_author_name
'Bourdon X'
'Maisonneuve V'
'Cajipe V'
'Payen C'
'Fischer J'
_journal_name_full 'Journal of Alloys and Compounds'
_journal_volume 283 
_journal_year 1999
_journal_page_first 122
_journal_page_last 127
_publ_section_title
;
 Copper sublattice ordering in layered Cu M P2 Se6 (M = In, Cr)
 _cod_database_code 1004009
;
_database_code_amcsd 0012822
_chemical_formula_sum 'Cu1.4 In P2 Se6'
_cell_length_a 6.4024
_cell_length_b 6.4024
_cell_length_c 13.3580
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 474.196
_exptl_crystal_density_diffrn      5.179
_symmetry_space_group_name_H-M 'P -3 c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  'y,-x+y,-z'
  '-x,-x+y,1/2-z'
  '-x+y,-x,z'
  '-x+y,y,1/2+z'
  '-x,-y,-z'
  'y,x,1/2-z'
  '-y,x-y,z'
  'x,x-y,1/2+z'
  'x-y,x,-z'
  'x-y,-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_U_iso_or_equiv
Cu1   0.66667   0.33333   0.25000   0.40000   0.02533
Cu2   0.66667   0.33333   0.33800   0.30000   0.02533
In1   0.00000   0.00000   0.25000   1.00000   0.00899
P1   0.33333   0.66667   0.16160   1.00000   0.00051
Se1   0.33240   0.33590   0.11890   1.00000   0.01406