data_[Ce8Cu4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5524]
_cell_length_b [4.1510]
_cell_length_c [16.6480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ce2CuSe3]
_chemical_formula_sum '[Ce8 Cu4 Se12]'
_cell_volume [591.0165]
_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
[
  Ce  Ce0  4  0.0737  0.7500  0.7872  1
  Ce  Ce1  4  0.2458  0.7500  0.0397  1
  Cu  Cu2  4  0.1168  0.7500  0.3676  1
  Se  Se3  4  0.0130  0.7500  0.5988  1
  Se  Se4  4  0.1145  0.2500  0.9247  1
  Se  Se5  4  0.1889  0.7500  0.2226  1
]