data_[La4Al4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8688]
_cell_length_b [9.2396]
_cell_length_c [4.5213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaAlSe3]
_chemical_formula_sum '[La4 Al4 Se12]'
_cell_volume [537.4830]
_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  0.2313  0.0000  0.2541  1.0
  Al  Al1  4  0.0000  0.3166  0.5000  1.0
  Se  Se2  8  0.1396  0.1966  0.7492  1.0
  Se  Se3  4  0.1019  0.5000  0.2469  1.0
]