data_[La6Al4Si8]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5164]
_cell_length_b [4.2187]
_cell_length_c [8.7876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3(AlSi2)2]
_chemical_formula_sum '[La6 Al4 Si8]'
_cell_volume [398.7820]
_cell_formula_units_Z [2]
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  0.1152  0.5000  0.6896  1
  La  La1  2  0.0000  0.0000  0.0000  1
  Al  Al2  4  0.1807  0.5000  0.3237  1
  Si  Si3  4  0.1053  0.0000  0.4047  1
  Si  Si4  4  0.2258  0.5000  0.0549  1
]