data_[Ce12Bi4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3801]
_cell_length_b [14.3935]
_cell_length_c [7.3155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3BiSe6]
_chemical_formula_sum '[Ce12 Bi4 Se24]'
_cell_volume [1198.2876]
_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  8  0.1844  0.1004  0.0159  1.0
  Ce  Ce1  4  0.0000  0.4027  0.1166  1.0
  Bi  Bi2  4  0.0000  0.1755  0.5037  1.0
  Se  Se3  8  0.1626  0.4683  0.8192  1.0
  Se  Se4  8  0.1712  0.2668  0.2940  1.0
  Se  Se5  4  0.0000  0.0058  0.2600  1.0
  Se  Se6  4  0.0000  0.2322  0.8760  1.0
]