data_NbReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.82
_cell_angle_alpha   99.52
_cell_angle_beta   99.52
_cell_angle_gamma   33.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReIr2
_chemical_formula_sum   'Nb1 Re1 Ir2'
_cell_volume   61.64
_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  Nb2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.23  0.0  0.37  1.0
  Ir  Ir0  1  0.68  0.0  0.51  1.0
  Ir  Ir1  1  0.78  0.0  0.24  1.0

data_NbReIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.82
_cell_length_c   4.85
_cell_angle_alpha   99.52
_cell_angle_beta   106.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReIr2
_chemical_formula_sum   'Nb1 Re1 Ir2'
_cell_volume   61.64
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.37  0.23  1.0
  Ir  Ir2  1  0.0  0.24  0.78  1.0
  Ir  Ir3  1  0.0  0.51  0.68  1.0

Nb Re Ir Ir
Nb Re Ir Ir 0 3 - o o 0 1 o o o 1 3 - o o 1 2 o o o 2 3 o o o 