data_NbGaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   3.68
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaIr2
_chemical_formula_sum   'Nb1 Ga1 Ir2'
_cell_volume   61.32
_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  0.89  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.44  0.84  0.41  1.0
  Ir  Ir2  1  0.44  0.84  0.37  1.0

data_NbGaIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.68
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaIr2
_chemical_formula_sum   'Nb1 Ga1 Ir2'
_cell_volume   61.32
_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  0.89  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.44  0.84  0.37  1.0
  Ir  Ir3  1  0.44  0.84  0.41  1.0

Nb Ga Ir Ir
Nb Ga Ir Ir 0 1 o o + 2 3 o o o 