data_Nb2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   134.88
_cell_angle_beta   134.88
_cell_angle_gamma   65.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReIr
_chemical_formula_sum   'Nb2 Re1 Ir1'
_cell_volume   65.7
_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  0.0  1.0
  Nb  Nb2  1  0.96  0.0  0.14  1.0
  Re  Re3  1  0.0  0.0  0.29  1.0
  Ir  Ir0  1  0.0  0.96  0.14  1.0

data_Nb2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   5.1
_cell_angle_alpha   112.56
_cell_angle_beta   112.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReIr
_chemical_formula_sum   'Nb2 Re1 Ir1'
_cell_volume   65.7
_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
  Nb  Nb1  1  0.86  0.0  0.81  1.0
  Re  Re2  1  0.71  0.0  0.71  1.0
  Ir  Ir3  1  0.81  0.96  0.81  1.0

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