data_[La2Mg1Si1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1734]
_cell_length_b [4.1734]
_cell_length_c [6.4953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La2MgSi]
_chemical_formula_sum '[La2 Mg1 Si1]'
_cell_volume [113.1326]
_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  0.0000  0.0000  0.9632  1
  La  La1  1  0.5000  0.5000  0.2687  1
  Mg  Mg2  1  0.0000  0.0000  0.5049  1
  Si  Si3  1  0.5000  0.5000  0.7632  1
]