data_[Nd12Mg20Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.2294]
_cell_length_b [12.9748]
_cell_length_c [6.3125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Nd3Mg5Ir2]
_chemical_formula_sum '[Nd12 Mg20 Ir8]'
_cell_volume [1001.6274]
_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
[
  Nd  Nd0  8  0.2453  0.1657  0.0000  1
  Nd  Nd1  4  0.0000  0.0000  0.2500  1
  Mg  Mg2  8  0.0000  0.2657  0.2500  1
  Mg  Mg3  8  0.1772  0.4209  0.0000  1
  Mg  Mg4  4  0.0000  0.5000  0.2500  1
  Ir  Ir5  8  0.1298  0.1526  0.5000  1
]