data_NbGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   6.54
_cell_angle_alpha   104.21
_cell_angle_beta   104.21
_cell_angle_gamma   31.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGa2
_chemical_formula_sum   'Nb2 Ga4'
_cell_volume   100.88
_cell_formula_units_Z   2
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  0.7  0.0  0.25  1.0
  Nb  Nb5  1  0.34  0.0  0.08  1.0
  Ga  Ga0  1  0.21  0.0  0.47  1.0
  Ga  Ga1  1  0.83  0.0  0.86  1.0
  Ga  Ga2  1  0.48  0.0  0.97  1.0
  Ga  Ga3  1  0.56  0.0  0.36  1.0

data_NbGa2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.98
_cell_length_b   5.56
_cell_length_c   6.54
_cell_angle_alpha   104.21
_cell_angle_beta   90.0
_cell_angle_gamma   105.55
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbGa2
_chemical_formula_sum   'Nb2 Ga4'
_cell_volume   100.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.18  0.59  1.0
  Ga  Ga1  2  0.0  0.04  0.7  1.0
  Ga  Ga2  2  0.0  0.31  0.19  1.0

Nb Nb Ga Ga Ga Ga
Nb Nb Ga Ga Ga Ga 0 5 o o o 0 2 + o o 0 3 o o - 1 4 o o - 1 2 o o o 1 3 - o - 2 2 + - o 2 5 o o o 3 4 o o o 3 3 + - o 