data_[Nd20Bi4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Bi  2.0200  1.6000  1.0350
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.1030]
_cell_length_b [8.1030]
_cell_length_c [13.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Nd5BiIr2]
_chemical_formula_sum '[Nd20 Bi4 Ir8]'
_cell_volume [915.6919]
_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  16  0.1584  0.3416  0.6320  1.0
  Nd  Nd1  4  0.0000  0.0000  0.0000  1.0
  Bi  Bi2  4  0.0000  0.0000  0.2500  1.0
  Ir  Ir3  8  0.1407  0.6407  0.5000  1.0
]