data_[Nd4B16Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.0771]
_cell_length_b [11.7852]
_cell_length_c [3.6503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [NdB4Ir]
_chemical_formula_sum '[Nd4 B16 Ir4]'
_cell_volume [261.4362]
_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  4  0.1296  0.1488  0.0000  1
  B  B1  4  0.0245  0.6899  0.5000  1
  B  B2  4  0.1102  0.5453  0.5000  1
  B  B3  4  0.1404  0.9682  0.5000  1
  B  B4  4  0.2144  0.8138  0.5000  1
  Ir  Ir5  4  0.1419  0.4045  0.0000  1
]