data_[Nb5Ir7]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8537]
_cell_length_b [13.7739]
_cell_length_c [4.8629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nb5Ir7]
_chemical_formula_sum '[Nb5 Ir7]'
_cell_volume [191.1409]
_cell_formula_units_Z [1]
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  0.1661  0.3300  1.0
  Nb  Nb1  2  0.0000  0.3405  0.6918  1.0
  Nb  Nb2  1  0.0000  0.0000  0.9533  1.0
  Ir  Ir3  2  0.5000  0.1701  0.8263  1.0
  Ir  Ir4  2  0.5000  0.3360  0.1781  1.0
  Ir  Ir5  1  0.0000  0.5000  0.0220  1.0
  Ir  Ir6  1  0.5000  0.0000  0.4629  1.0
  Ir  Ir7  1  0.5000  0.5000  0.5096  1.0
]