data_NbGa2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGa2Sb
_chemical_formula_sum   'Nb1 Ga2 Sb1'
_cell_volume   75.52
_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  Nb2  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.83  0.83  0.37  1.0
  Ga  Ga1  1  0.83  0.83  0.27  1.0
  Sb  Sb3  1  0.0  0.0  0.82  1.0

data_NbGa2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbGa2Sb
_chemical_formula_sum   'Nb2 Ga4 Sb2'
_cell_volume   151.05
_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  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.33  0.5  0.27  1.0
  Ga  Ga2  2  0.33  0.5  0.37  1.0
  Sb  Sb3  2  0.0  0.0  0.82  1.0

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