data_NbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   6.65
_cell_angle_alpha   103.98
_cell_angle_beta   103.98
_cell_angle_gamma   31.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr2
_chemical_formula_sum   'Nb2 Ir4'
_cell_volume   93.21
_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
  Nb  Nb4  1  0.48  0.0  0.88  1.0
  Nb  Nb5  1  0.82  0.0  0.12  1.0
  Ir  Ir0  1  0.38  0.0  0.44  1.0
  Ir  Ir1  1  0.52  0.0  0.78  1.0
  Ir  Ir2  1  0.26  0.0  0.15  1.0
  Ir  Ir3  1  0.24  0.0  0.32  1.0

data_NbIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.29
_cell_length_c   6.65
_cell_angle_alpha   103.98
_cell_angle_beta   90.0
_cell_angle_gamma   105.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr2
_chemical_formula_sum   'Nb2 Ir4'
_cell_volume   93.21
_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
  Nb  Nb0  1  0.0  0.18  0.88  1.0
  Nb  Nb1  1  0.0  0.52  0.12  1.0
  Ir  Ir2  1  0.0  0.48  0.22  1.0
  Ir  Ir3  1  0.0  0.62  0.56  1.0
  Ir  Ir4  1  0.0  0.74  0.85  1.0
  Ir  Ir5  1  0.0  0.76  0.68  1.0

Nb Nb Ir Ir Ir Ir
Nb Nb Ir Ir Ir Ir 0 3 o o o 0 1 o o + 1 3 o o - 1 4 + o o 1 5 + o o 2 5 o o o 4 5 o o o 