data_[Cu4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2029]
_cell_length_b [7.4185]
_cell_length_c [8.0919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuSe2]
_chemical_formula_sum '[Cu4 Se8]'
_cell_volume [251.6251]
_cell_formula_units_Z [4]
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  2  0.0012  0.7500  0.6698  1.0
  Cu  Cu1  2  0.5000  0.0000  0.0000  1.0
  Se  Se2  4  0.4183  0.5058  0.7072  1.0
  Se  Se3  2  0.0708  0.2500  0.6279  1.0
  Se  Se4  2  0.1614  0.2500  0.0527  1.0
]