data_[Ta5Nb4Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3017]
_cell_length_b [3.3017]
_cell_length_c [16.3694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ta5Nb4Ir]
_chemical_formula_sum '[Ta5 Nb4 Ir1]'
_cell_volume [178.4426]
_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
[
  Ta  Ta0  2  0.5000  0.5000  0.0953  1.0
  Ta  Ta1  2  0.5000  0.5000  0.2951  1.0
  Ta  Ta2  1  0.5000  0.5000  0.5000  1.0
  Nb  Nb3  2  0.0000  0.0000  0.1953  1.0
  Nb  Nb4  2  0.0000  0.0000  0.3982  1.0
  Ir  Ir5  1  0.0000  0.0000  0.0000  1.0
]