data_NbRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.89
_cell_angle_alpha   99.02
_cell_angle_beta   99.02
_cell_angle_gamma   33.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2Ir
_chemical_formula_sum   'Nb1 Re2 Ir1'
_cell_volume   62.42
_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  0.8  0.0  0.24  1.0
  Re  Re2  1  0.47  0.0  0.73  1.0
  Re  Re3  1  0.69  0.0  0.63  1.0
  Ir  Ir0  1  0.29  0.0  0.45  1.0

data_NbRe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.85
_cell_length_c   4.89
_cell_angle_alpha   99.02
_cell_angle_beta   90.0
_cell_angle_gamma   106.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2Ir
_chemical_formula_sum   'Nb1 Re2 Ir1'
_cell_volume   62.42
_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  0.2  0.76  1.0
  Re  Re1  1  0.0  0.31  0.37  1.0
  Re  Re2  1  0.0  0.53  0.27  1.0
  Ir  Ir3  1  0.0  0.71  0.55  1.0

Nb Re Re Ir