data_[Nb2Re1Ir9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8486]
_cell_length_b [6.7226]
_cell_length_c [6.9265]
_cell_angle_alpha [64.3097]
_cell_angle_beta [69.7107]
_cell_angle_gamma [70.8128]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2ReIr9]
_chemical_formula_sum '[Nb2 Re1 Ir9]'
_cell_volume [186.5354]
_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  0.1095  0.5343  0.2400  1
  Re  Re1  1  0.0000  0.0000  0.0000  1
  Ir  Ir2  2  0.2151  0.9401  0.3420  1
  Ir  Ir3  2  0.2453  0.7069  0.7964  1
  Ir  Ir4  2  0.2841  0.1582  0.5617  1
  Ir  Ir5  2  0.3933  0.2500  0.9636  1
  Ir  Ir6  1  0.5000  0.5000  0.5000  1
]