data_NbGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   14.02
_cell_length_c   5.14
_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   'Nb6 Ga18'
_cell_volume   385.61
_cell_formula_units_Z   6
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  Nb18  1  0.0  0.01  0.51  1.0
  Nb  Nb19  1  0.0  0.38  0.28  1.0
  Nb  Nb20  1  0.0  0.64  0.28  1.0
  Nb  Nb21  1  0.68  0.0  0.63  1.0
  Nb  Nb22  1  0.68  0.39  0.86  1.0
  Nb  Nb23  1  0.68  0.63  0.86  1.0
  Ga  Ga0  1  0.03  0.34  0.71  1.0
  Ga  Ga1  1  0.03  0.68  0.71  1.0
  Ga  Ga2  1  0.02  0.01  1.0  1.0
  Ga  Ga3  1  0.01  0.0  0.14  1.0
  Ga  Ga4  1  0.0  0.35  0.43  1.0
  Ga  Ga5  1  0.0  0.67  0.43  1.0
  Ga  Ga6  1  0.0  0.0  0.7  1.0
  Ga  Ga7  1  0.0  0.35  0.87  1.0
  Ga  Ga8  1  0.0  0.67  0.87  1.0
  Ga  Ga9  1  0.33  0.34  0.71  1.0
  Ga  Ga10  1  0.33  0.68  0.71  1.0
  Ga  Ga11  1  0.34  0.01  1.0  1.0
  Ga  Ga12  1  0.34  0.0  0.14  1.0
  Ga  Ga13  1  0.35  0.35  0.43  1.0
  Ga  Ga14  1  0.35  0.67  0.43  1.0
  Ga  Ga15  1  0.68  0.01  0.43  1.0
  Ga  Ga16  1  0.68  0.34  0.27  1.0
  Ga  Ga17  1  0.68  0.68  0.27  1.0

data_NbGa3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.35
_cell_length_c   14.02
_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   'Nb6 Ga18'
_cell_volume   385.61
_cell_formula_units_Z   6
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  0.28  -0.0  0.38  1.0
  Nb  Nb1  1  0.28  -0.0  0.64  1.0
  Nb  Nb2  1  0.51  -0.0  0.01  1.0
  Nb  Nb3  1  0.63  0.68  0.0  1.0
  Nb  Nb4  1  0.86  0.68  0.39  1.0
  Nb  Nb5  1  0.86  0.68  0.63  1.0
  Ga  Ga6  1  0.14  0.01  0.0  1.0
  Ga  Ga7  1  0.14  0.34  0.0  1.0
  Ga  Ga8  1  0.27  0.68  0.34  1.0
  Ga  Ga9  1  0.27  0.68  0.68  1.0
  Ga  Ga10  1  0.43  0.0  0.35  1.0
  Ga  Ga11  1  0.43  0.0  0.67  1.0
  Ga  Ga12  1  0.43  0.35  0.35  1.0
  Ga  Ga13  1  0.43  0.35  0.67  1.0
  Ga  Ga14  1  0.43  0.68  0.01  1.0
  Ga  Ga15  1  0.7  0.0  0.0  1.0
  Ga  Ga16  1  0.71  0.03  0.34  1.0
  Ga  Ga17  1  0.71  0.03  0.68  1.0
  Ga  Ga18  1  0.71  0.33  0.34  1.0
  Ga  Ga19  1  0.71  0.33  0.68  1.0
  Ga  Ga20  1  0.87  -0.0  0.35  1.0
  Ga  Ga21  1  0.87  -0.0  0.67  1.0
  Ga  Ga22  1  1.0  0.02  0.01  1.0
  Ga  Ga23  1  1.0  0.34  0.01  1.0

Nb Nb Nb Nb Nb Nb Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga
Nb Nb Nb Nb Nb Nb Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga 0 12 o o o 1 10 o o o 1 22 - o o 2 11 o o o 2 23 - o o 3 21 o o o 4 15 o o o 4 6 + o o 4 13 + o o 4 22 o o + 5 16 o o o 5 7 + o o 5 23 o o + 5 14 + o o 6 13 o o o 6 15 o o o 7 14 o o o 7 16 o o o 8 9 o o + 10 22 - o o 11 23 - o o 15 19 o o o 16 20 o o o 17 18 o o + 19 22 o o o 20 23 o o o 