data_NbNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   144.96
_cell_angle_beta   133.06
_cell_angle_gamma   59.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiIr
_chemical_formula_sum   'Nb1 Ni1 Ir1'
_cell_volume   43.63
_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  Nb1  1  0.0  0.0  0.45  1.0
  Ni  Ni2  1  0.0  0.0  0.76  1.0
  Ir  Ir0  1  0.0  0.0  0.14  1.0

data_NbNiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.76
_cell_length_c   4.72
_cell_angle_alpha   113.47
_cell_angle_beta   107.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiIr
_chemical_formula_sum   'Nb1 Ni1 Ir1'
_cell_volume   43.63
_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  1  0.0  0.45  0.45  1.0
  Ni  Ni1  1  0.0  0.76  0.76  1.0
  Ir  Ir2  1  0.0  0.14  0.14  1.0

Nb Ni Ir