data_[La4Ce4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ce  1.1200  1.8500  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9062]
_cell_length_b [4.2655]
_cell_length_c [16.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaCeSe3]
_chemical_formula_sum '[La4 Ce4 Se12]'
_cell_volume [551.6448]
_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
[
  La  La0  4  0.1323  0.2500  0.7950  1
  Ce  Ce1  4  0.2354  0.7500  0.5421  1
  Se  Se2  4  0.0087  0.2500  0.6061  1
  Se  Se3  4  0.1260  0.7500  0.9339  1
  Se  Se4  4  0.1535  0.2500  0.2184  1
]