data_[Cr2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2346]
_cell_length_b [7.4049]
_cell_length_c [8.2062]
_cell_angle_alpha [82.1077]
_cell_angle_beta [78.6184]
_cell_angle_gamma [88.5168]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrPSe4]
_chemical_formula_sum '[Cr2 P2 Se8]'
_cell_volume [367.8832]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Cr  Cr0  2  0.2237  0.8905  0.6144  1.0
  P  P1  2  0.2990  0.2027  0.2890  1.0
  Se  Se2  2  0.0633  0.2151  0.1216  1.0
  Se  Se3  2  0.0642  0.2144  0.5373  1.0
  Se  Se4  2  0.4178  0.6161  0.7489  1.0
  Se  Se5  2  0.4695  0.9281  0.3140  1.0
]