data_[La1Al1Si2]
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 [P4mm]
_cell_length_a [3.4748]
_cell_length_b [3.4748]
_cell_length_c [6.6752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LaAlSi2]
_chemical_formula_sum '[La1 Al1 Si2]'
_cell_volume [80.5980]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.7608  1
  Al  Al1  1  0.0000  0.0000  0.4356  1
  Si  Si2  1  0.0000  0.0000  0.0685  1
  Si  Si3  1  0.5000  0.5000  0.2351  1
]