data_[Ta12Nb6Ir2]
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 [P2_1/m]
_cell_length_a [8.0688]
_cell_length_b [4.6696]
_cell_length_c [9.7984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ta6Nb3Ir]
_chemical_formula_sum '[Ta12 Nb6 Ir2]'
_cell_volume [355.2672]
_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
[
  Ta  Ta0  2  0.0509  0.7500  0.8976  1
  Ta  Ta1  2  0.1473  0.2500  0.6946  1
  Ta  Ta2  2  0.1485  0.7500  0.2008  1
  Ta  Ta3  2  0.2445  0.7500  0.5016  1
  Ta  Ta4  2  0.3502  0.2500  0.3044  1
  Ta  Ta5  2  0.4516  0.7500  0.1027  1
  Nb  Nb6  2  0.2463  0.2500  0.9983  1
  Nb  Nb7  2  0.3490  0.7500  0.7995  1
  Nb  Nb8  2  0.4511  0.2500  0.6006  1
  Ir  Ir9  2  0.0503  0.2500  0.3996  1
]