data_[Mg8Ir4]
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 [Pnma]
_cell_length_a [5.5492]
_cell_length_b [4.3355]
_cell_length_c [8.3155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2Ir]
_chemical_formula_sum '[Mg8 Ir4]'
_cell_volume [200.0585]
_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
[
  Mg  Mg0  4  0.0770  0.2500  0.7877  1.0
  Mg  Mg1  4  0.1657  0.2500  0.4410  1.0
  Ir  Ir2  4  0.1719  0.2500  0.1142  1.0
]