data_NbGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGa3
_chemical_formula_sum   'Nb1 Ga3'
_cell_volume   68.75
_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  0.43  0.43  0.0  1.0
  Ga  Ga0  1  0.43  0.0  0.45  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.43  0.45  1.0

data_NbGa3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbGa3
_chemical_formula_sum   'Nb2 Ga6'
_cell_volume   137.5
_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  0.43  0.0  0.0  1.0
  Ga  Ga1  4  0.22  0.22  0.45  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0

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