data_NbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   6.84
_cell_angle_alpha   103.89
_cell_angle_beta   103.89
_cell_angle_gamma   30.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr
_chemical_formula_sum   'Nb3 Ir3'
_cell_volume   96.91
_cell_formula_units_Z   3
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  Nb3  1  0.26  0.0  0.04  1.0
  Nb  Nb4  1  0.55  0.0  0.92  1.0
  Nb  Nb5  1  0.9  0.0  0.3  1.0
  Ir  Ir0  1  0.51  0.0  0.88  1.0
  Ir  Ir1  1  0.35  0.0  0.18  1.0
  Ir  Ir2  1  0.29  0.0  0.44  1.0

data_NbIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.35
_cell_length_c   6.84
_cell_angle_alpha   103.89
_cell_angle_beta   90.0
_cell_angle_gamma   105.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr
_chemical_formula_sum   'Nb3 Ir3'
_cell_volume   96.91
_cell_formula_units_Z   3
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  0.1  0.7  1.0
  Nb  Nb1  1  0.0  0.45  0.08  1.0
  Nb  Nb2  1  0.0  0.74  0.96  1.0
  Ir  Ir3  1  0.0  0.49  0.12  1.0
  Ir  Ir4  1  0.0  0.65  0.82  1.0
  Ir  Ir5  1  0.0  0.71  0.56  1.0

Nb Nb Nb Ir Ir Ir