data_Nb3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ga
_chemical_formula_sum   'Nb12 Ga4'
_cell_volume   278.44
_cell_formula_units_Z   4
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  Nb4  1  0.45  0.51  0.0  1.0
  Nb  Nb5  1  0.45  0.51  0.78  1.0
  Nb  Nb6  1  0.9  0.0  0.0  1.0
  Nb  Nb7  1  0.55  0.51  0.0  1.0
  Nb  Nb8  1  0.55  0.51  0.78  1.0
  Nb  Nb9  1  0.9  0.0  0.78  1.0
  Nb  Nb10  1  0.34  0.84  0.39  1.0
  Nb  Nb11  1  0.56  0.18  0.17  1.0
  Nb  Nb12  1  0.9  0.33  0.39  1.0
  Nb  Nb13  1  0.46  0.84  0.39  1.0
  Nb  Nb14  1  0.44  0.18  0.17  1.0
  Nb  Nb15  1  0.0  0.69  0.17  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.78  1.0
  Ga  Ga2  1  0.0  0.35  0.39  1.0
  Ga  Ga3  1  0.9  0.67  0.17  1.0

data_Nb3Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ga
_chemical_formula_sum   'Nb12 Ga4'
_cell_volume   278.44
_cell_formula_units_Z   4
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  0.69  0.17  1.0
  Nb  Nb1  1  0.34  0.84  0.39  1.0
  Nb  Nb2  1  0.44  0.18  0.17  1.0
  Nb  Nb3  1  0.45  0.51  0.0  1.0
  Nb  Nb4  1  0.45  0.51  0.78  1.0
  Nb  Nb5  1  0.46  0.84  0.39  1.0
  Nb  Nb6  1  0.55  0.51  0.0  1.0
  Nb  Nb7  1  0.55  0.51  0.78  1.0
  Nb  Nb8  1  0.56  0.18  0.17  1.0
  Nb  Nb9  1  0.9  0.0  0.0  1.0
  Nb  Nb10  1  0.9  0.0  0.78  1.0
  Nb  Nb11  1  0.9  0.33  0.39  1.0
  Ga  Ga12  1  -0.0  0.35  0.39  1.0
  Ga  Ga13  1  0.0  0.0  0.0  1.0
  Ga  Ga14  1  0.0  0.0  0.78  1.0
  Ga  Ga15  1  0.9  0.67  0.17  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Ga Ga Ga Ga
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Ga Ga Ga Ga 0 3 o o o 1 4 o o o 2 12 + o o 5 13 + o o 6 9 o o o 7 10 o o o 8 14 + o o 11 15 - o o 