data_Ba2GaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   137.22
_cell_angle_beta   137.22
_cell_angle_gamma   62.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaSb
_chemical_formula_sum   'Ba2 Ga1 Sb1'
_cell_volume   143.84
_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
  Ba  Ba0  1  0.0  0.0  0.83  1.0
  Ba  Ba1  1  0.0  0.48  0.92  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.48  0.0  0.92  1.0

data_Ba2GaSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   6.81
_cell_angle_alpha   111.39
_cell_angle_beta   111.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaSb
_chemical_formula_sum   'Ba2 Ga1 Sb1'
_cell_volume   143.84
_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
  Ba  Ba0  1  0.17  0.0  0.17  1.0
  Ba  Ba1  1  0.57  0.48  0.57  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.08  0.0  0.57  1.0

Ba Ba Ga Sb
Ba Ba Ga Sb 0 2 o o + 0 1 o o o 0 3 o o o 1 3 - o - 1 3 - + o 1 3 o o o 1 3 o + + 1 2 o + + 1 2 o o + 2 3 o o - 2 3 - o - 
Ba2GaSb crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ga(1), and one Sb(1) atom. The Ba(1)-Ba(2) bond length is 2.90 Å. The Ba(1)-Ga(1) bond length is 1.14 Å. The Ba(1)-Sb(1) bond length is 2.90 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ga(1), and four equivalent Sb(1) atoms. The Ba(2)-Ga(1) bond length is 3.12 Å. There are a spread of Ba(2)-Sb(1) bond distances ranging from 3.39-3.63 Å. Ga(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Sb(1) atom. The Ga(1)-Sb(1) bond length is 3.12 Å. Sb(1) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ga(1) atom.