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 [C2/m]
_cell_length_a [11.8013]
_cell_length_b [3.6052]
_cell_length_c [6.8014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuSe2]
_chemical_formula_sum '[Cu4 Se8]'
_cell_volume [288.5643]
_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  4  0.0639  0.0000  0.2129  1.0
  Se  Se1  4  0.0446  0.5000  0.6715  1.0
  Se  Se2  4  0.1741  0.5000  0.1110  1.0
]