data_[Li12Mg1In3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1619]
_cell_length_b [4.1619]
_cell_length_c [17.6719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li12MgIn3]
_chemical_formula_sum '[Li12 Mg1 In3]'
_cell_volume [306.1075]
_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  4  0.0000  0.5000  0.1292  1
  Li  Li1  4  0.0000  0.5000  0.3747  1
  Li  Li2  2  0.5000  0.5000  0.2517  1
  Li  Li3  1  0.5000  0.5000  0.0000  1
  Li  Li4  1  0.5000  0.5000  0.5000  1
  Mg  Mg5  1  0.0000  0.0000  0.0000  1
  In  In6  2  0.0000  0.0000  0.2524  1
  In  In7  1  0.0000  0.0000  0.5000  1
]