data_NbGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   147.79
_cell_angle_beta   132.5
_cell_angle_gamma   58.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGa2Ir
_chemical_formula_sum   'Nb1 Ga2 Ir1'
_cell_volume   63.61
_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  Nb3  1  0.0  0.0  0.03  1.0
  Ga  Ga0  1  0.0  0.2  0.76  1.0
  Ga  Ga1  1  0.0  0.0  0.55  1.0
  Ir  Ir2  1  0.52  0.0  0.72  1.0

data_NbGa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.4
_cell_length_c   5.46
_cell_angle_alpha   113.75
_cell_angle_beta   106.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGa2Ir
_chemical_formula_sum   'Nb1 Ga2 Ir1'
_cell_volume   63.61
_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  0.03  0.03  1.0
  Ga  Ga1  1  0.0  0.55  0.55  1.0
  Ga  Ga2  1  0.8  0.56  0.56  1.0
  Ir  Ir3  1  0.0  0.72  0.21  1.0

Nb Ga Ga Ir