data_[Ce4B4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [14.2071]
_cell_length_b [7.1173]
_cell_length_c [6.9867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [CeBSe3]
_chemical_formula_sum '[Ce4 B4 Se12]'
_cell_volume [706.4733]
_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  0.2500  0.0611  0.3676  1
  B  B1  4  0.2500  0.0298  0.8059  1
  Se  Se2  8  0.1312  0.1359  0.7042  1
  Se  Se3  4  0.2500  0.6633  0.5099  1
]