data_[Cu2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  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 [6.4168]
_cell_length_b [7.6739]
_cell_length_c [8.5251]
_cell_angle_alpha [80.2235]
_cell_angle_beta [84.2495]
_cell_angle_gamma [76.6549]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuPSe4]
_chemical_formula_sum '[Cu2 P2 Se8]'
_cell_volume [401.7108]
_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
[
  Cu  Cu0  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  1  0.5000  0.5000  0.5000  1.0
  P  P2  2  0.2561  0.7473  0.7536  1.0
  Se  Se3  2  0.0348  0.0191  0.7185  1.0
  Se  Se4  2  0.1648  0.5297  0.6496  1.0
  Se  Se5  2  0.2416  0.7138  0.0181  1.0
  Se  Se6  2  0.4195  0.2743  0.3719  1.0
]