data_NbGaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   129.34
_cell_angle_beta   129.34
_cell_angle_gamma   74.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaIr2
_chemical_formula_sum   'Nb1 Ga1 Ir2'
_cell_volume   61.3
_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  0.76  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.02  0.0  0.88  1.0
  Ir  Ir2  1  0.0  0.02  0.88  1.0

data_NbGaIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   127.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbGaIr2
_chemical_formula_sum   'Nb2 Ga2 Ir4'
_cell_volume   122.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.24  0.0  0.24  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  4  0.13  0.01  0.14  1.0

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