data_[Cu12Se8]
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/c]
_cell_length_a [10.5417]
_cell_length_b [6.2888]
_cell_length_c [6.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu3Se2]
_chemical_formula_sum '[Cu12 Se8]'
_cell_volume [340.4419]
_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  8  0.1370  0.6338  0.2879  1.0
  Cu  Cu1  4  0.0000  0.0120  0.7500  1.0
  Se  Se2  8  0.1238  0.2579  0.1527  1.0
]