data_[La1Y1Mg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2377]
_cell_length_b [5.2377]
_cell_length_c [7.4066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaYMg6]
_chemical_formula_sum '[La1 Y1 Mg6]'
_cell_volume [203.1846]
_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  0.0000  1
  Y  Y1  1  0.0000  0.0000  0.5000  1
  Mg  Mg2  4  0.0000  0.5000  0.2579  1
  Mg  Mg3  1  0.0000  0.0000  0.0000  1
  Mg  Mg4  1  0.5000  0.5000  0.5000  1
]