data_[La12B4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5951]
_cell_length_b [14.2765]
_cell_length_c [6.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3BSe6]
_chemical_formula_sum '[La12 B4 Se24]'
_cell_volume [1134.2538]
_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  8  0.1829  0.1021  0.0182  1.0
  La  La1  4  0.0000  0.3934  0.0979  1.0
  B  B2  4  0.0000  0.1936  0.4655  1.0
  Se  Se3  8  0.1471  0.2534  0.3382  1.0
  Se  Se4  8  0.1600  0.4765  0.8050  1.0
  Se  Se5  4  0.0000  0.0541  0.3559  1.0
  Se  Se6  4  0.0000  0.2074  0.7726  1.0
]