data_[Nd12Ga6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.9350]
_cell_length_b [11.8170]
_cell_length_c [5.2107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Nd6Ga3Ir]
_chemical_formula_sum '[Nd12 Ga6 Ir2]'
_cell_volume [550.1763]
_cell_formula_units_Z [2]
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  4  0.0043  0.7534  0.0000  1.0
  Nd  Nd1  4  0.1572  0.9140  0.5000  1.0
  Nd  Nd2  4  0.1812  0.5771  0.5000  1.0
  Ga  Ga3  4  0.1590  0.2694  0.5000  1.0
  Ga  Ga4  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir5  2  0.0000  0.0000  0.0000  1.0
]