data_[Li8Mg4Ir4]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.2149]
_cell_length_b [6.2149]
_cell_length_c [6.2149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Li2MgIr]
_chemical_formula_sum '[Li8 Mg4 Ir4]'
_cell_volume [240.0514]
_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  0.2714  0.2714  0.2714  1.0
  Li  Li1  3  0.0000  0.5000  0.5000  1.0
  Li  Li2  1  0.5000  0.5000  0.5000  1.0
  Mg  Mg3  3  0.0000  0.0000  0.5000  1.0
  Mg  Mg4  1  0.0000  0.0000  0.0000  1.0
  Ir  Ir5  4  0.2525  0.2525  0.7475  1.0
]