data_TaNb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.61
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   101.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Ir
_chemical_formula_sum   'Ta1 Nb2 Ir1'
_cell_volume   67.97
_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  Ta3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.93  0.31  0.89  1.0
  Nb  Nb2  1  0.89  0.31  0.29  1.0
  Ir  Ir0  1  0.91  0.0  0.59  1.0

data_TaNb2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.61
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   101.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Ir
_chemical_formula_sum   'Ta1 Nb2 Ir1'
_cell_volume   67.97
_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  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.89  0.31  0.29  1.0
  Nb  Nb2  1  0.93  0.31  0.89  1.0
  Ir  Ir3  1  0.91  0.0  0.59  1.0

Ta Nb Nb Ir
Ta Nb Nb Ir 0 1 - o - 0 2 - o o 0 3 - o - 1 2 o o + 1 3 o o o 2 3 o o o 