data_[Cu4W4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7713]
_cell_length_b [3.2830]
_cell_length_c [7.1518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuWSe]
_chemical_formula_sum '[Cu4 W4 Se4]'
_cell_volume [205.8805]
_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  0.0198  0.5000  0.8671  1
  Cu  Cu1  2  0.0234  0.5000  0.1972  1
  W  W2  2  0.2446  0.0000  0.3478  1
  W  W3  2  0.2981  0.5000  0.0749  1
  Se  Se4  2  0.2393  0.0000  0.7843  1
  Se  Se5  2  0.4579  0.5000  0.4559  1
]