data_[Nb2Ir4Rh12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7008]
_cell_length_b [3.8876]
_cell_length_c [8.2392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb(IrRh3)2]
_chemical_formula_sum '[Nb2 Ir4 Rh12]'
_cell_volume [264.4413]
_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
[
  Nb  Nb0  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir1  4  0.1682  0.5000  0.7255  1.0
  Rh  Rh2  4  0.0006  0.0000  0.8296  1.0
  Rh  Rh3  4  0.1640  0.5000  0.0509  1.0
  Rh  Rh4  4  0.1666  0.5000  0.3883  1.0
]