data_[Li12Mg6]
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 [R32]
_cell_length_a [5.3190]
_cell_length_b [5.3190]
_cell_length_c [15.1272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Li2Mg]
_chemical_formula_sum '[Li12 Mg6]'
_cell_volume [370.6341]
_cell_formula_units_Z [6]
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  9  0.0000  0.6667  0.0000  1.0
  Li  Li1  3  0.0000  0.0000  0.5000  1.0
  Mg  Mg2  6  0.0000  0.0000  0.1667  1.0
]