data_[Cu6Se12]
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 [7.7283]
_cell_length_b [2.6027]
_cell_length_c [20.3644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuSe2]
_chemical_formula_sum '[Cu6 Se12]'
_cell_volume [405.8408]
_cell_formula_units_Z [6]
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  0.1767  0.0000  0.8439  1
  Cu  Cu1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.0723  0.0000  0.0939  1
  Se  Se3  4  0.1114  0.0000  0.7277  1
  Se  Se4  4  0.1329  0.0000  0.4164  1
]