data_[La12Si4]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0692]
_cell_length_b [9.6400]
_cell_length_c [6.4884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La3Si]
_chemical_formula_sum '[La12 Si4]'
_cell_volume [504.7132]
_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  0.1822  0.5525  0.6220  1.0
  La  La1  4  0.0265  0.7500  0.1266  1.0
  Si  Si2  4  0.1235  0.2500  0.4189  1.0
]