data_[Ce4Cr4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2267]
_cell_length_b [3.8694]
_cell_length_c [10.4053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeCrSe3]
_chemical_formula_sum '[Ce4 Cr4 Se12]'
_cell_volume [468.5041]
_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  0.0565  0.0000  0.3605  1.0
  Cr  Cr1  4  0.2399  0.0000  0.1510  1.0
  Se  Se2  4  0.1115  0.5000  0.1832  1.0
  Se  Se3  4  0.1372  0.5000  0.5978  1.0
  Se  Se4  4  0.1442  0.0000  0.8973  1.0
]