data_[Li1Y2Mg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7402]
_cell_length_b [3.7402]
_cell_length_c [7.6784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LiY2Mg]
_chemical_formula_sum '[Li1 Y2 Mg1]'
_cell_volume [107.4169]
_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
[
  Li  Li0  1  0.0000  0.0000  0.5311  1.0
  Y  Y1  1  0.0000  0.0000  0.9776  1.0
  Y  Y2  1  0.5000  0.5000  0.2736  1.0
  Mg  Mg3  1  0.5000  0.5000  0.7177  1.0
]