data_[La4Si4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9581]
_cell_length_b [7.9706]
_cell_length_c [11.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaSiSe3]
_chemical_formula_sum '[La4 Si4 Se12]'
_cell_volume [533.5313]
_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  0.2867  0.1247  0.7485  1.0
  Si  Si1  4  0.3593  0.5992  0.9336  1.0
  Se  Se2  4  0.0903  0.0180  0.2235  1.0
  Se  Se3  4  0.2103  0.6871  0.0550  1.0
  Se  Se4  4  0.4222  0.1838  0.0657  1.0
]