data_[Mg8Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [8.9699]
_cell_length_b [8.9699]
_cell_length_c [3.9965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [MgIr]
_chemical_formula_sum '[Mg8 Ir8]'
_cell_volume [321.5579]
_cell_formula_units_Z [8]
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
[
  Mg  Mg0  4  0.0432  0.7556  0.0000  1
  Mg  Mg1  4  0.2297  0.3240  0.5000  1
  Ir  Ir2  4  0.1118  0.5757  0.5000  1
  Ir  Ir3  4  0.3046  0.5526  0.0000  1
]