data_Nb3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ga
_chemical_formula_sum   'Nb6 Ga2'
_cell_volume   139.62
_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  Nb2  1  0.59  0.3  0.0  1.0
  Nb  Nb3  1  0.59  0.89  0.0  1.0
  Nb  Nb4  1  0.0  0.59  0.3  1.0
  Nb  Nb5  1  0.3  0.0  0.59  1.0
  Nb  Nb6  1  0.89  0.0  0.59  1.0
  Nb  Nb7  1  0.0  0.59  0.89  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.59  0.59  0.59  1.0

data_Nb3Ga
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Nb3Ga
_chemical_formula_sum   'Nb18 Ga6'
_cell_volume   418.85
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  -0.0  0.7  0.3  1.0
  Nb  Nb1  9  0.06  0.23  0.83  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Ga  Ga3  3  0.0  0.0  0.59  1.0

Nb Nb Nb Nb Nb Nb Ga Ga
Nb Nb Nb Nb Nb Nb Ga Ga 0 6 + o o 0 1 o - o 0 5 + o - 0 7 o o - 1 7 o o - 1 6 + + o 1 3 o + - 2 4 - + o 2 7 - o o 2 6 o + o 2 5 o o - 3 6 o o + 3 4 - o o 3 7 o - o 4 7 o - o 4 6 + o + 5 7 - o o 5 6 o + + 
Nb3Ga crystallizes in the trigonal R3 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to one Nb(2), one Ga(1), and one Ga(2) atom. The Nb(1)-Nb(2) bond length is 2.11 Å. The Nb(1)-Ga(1) bond length is 2.61 Å. The Nb(1)-Ga(2) bond length is 2.61 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one Nb(1), one Ga(1), and one Ga(2) atom. The Nb(2)-Ga(1) bond length is 2.18 Å. The Nb(2)-Ga(2) bond length is 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) and three equivalent Nb(2) atoms. In the second Ga site, Ga(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Nb(2) atoms.