data_[Li4Mg8]
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 [C2/m]
_cell_length_a [11.3274]
_cell_length_b [3.2030]
_cell_length_c [7.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMg2]
_chemical_formula_sum '[Li4 Mg8]'
_cell_volume [258.1803]
_cell_formula_units_Z [4]
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  0.0277  0.5000  0.8047  1
  Mg  Mg1  4  0.1387  0.0000  0.5289  1
  Mg  Mg2  4  0.1918  0.0000  0.1356  1
]