data_[Li2Mg6]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7815]
_cell_length_b [5.8092]
_cell_length_c [6.0905]
_cell_angle_alpha [100.2379]
_cell_angle_beta [99.9687]
_cell_angle_gamma [116.3754]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMg3]
_chemical_formula_sum '[Li2 Mg6]'
_cell_volume [172.8172]
_cell_formula_units_Z [2]
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  2  0.0140  0.2696  0.3795  1.0
  Mg  Mg1  2  0.0046  0.7645  0.1293  1.0
  Mg  Mg2  2  0.4790  0.2379  0.6243  1.0
  Mg  Mg3  2  0.4810  0.7437  0.8641  1.0
]