data_BaGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2
_chemical_formula_sum   'Ba2 Ga4'
_cell_volume   176.07
_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
  Ba  Ba0  1  0.74  0.58  0.7  1.0
  Ba  Ba1  1  0.0  0.16  0.09  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.4  1.0
  Ga  Ga4  1  0.74  0.58  0.09  1.0
  Ga  Ga5  1  0.0  0.16  0.7  1.0

data_BaGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2
_chemical_formula_sum   'Ba2 Ga4'
_cell_volume   176.07
_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
  Ba  Ba0  1  0.0  0.16  0.09  1.0
  Ba  Ba1  1  0.74  0.58  0.7  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.4  1.0
  Ga  Ga4  1  0.0  0.16  0.7  1.0
  Ga  Ga5  1  0.74  0.58  0.09  1.0

Ba Ba Ga Ga Ga Ga
Ba Ba Ga Ga Ga Ga 0 5 + + o 0 5 + o o 0 3 + + o 0 2 + + + 0 4 o o + 1 2 o o o 1 3 o o o 1 5 o o - 2 3 o o o 2 4 - - o 2 5 o o - 3 5 o o o 
BaGa2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one Ga(1), one Ga(2), one Ga(3), and three equivalent Ga(4) atoms. The Ba(1)-Ga(1) bond length is 2.88 Å. The Ba(1)-Ga(2) bond length is 2.88 Å. The Ba(1)-Ga(3) bond length is 2.68 Å. There are a spread of Ba(1)-Ga(4) bond distances ranging from 2.75-3.50 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ga(1), one Ga(2), one Ga(4), and two equivalent Ga(3) atoms. The Ba(2)-Ga(1) bond length is 1.08 Å. The Ba(2)-Ga(2) bond length is 2.23 Å. The Ba(2)-Ga(4) bond length is 2.68 Å. There is one shorter (3.27 Å) and one longer (3.50 Å) Ba(2)-Ga(3) bond length. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a single-bond geometry to one Ba(1), one Ba(2), one Ga(3), and one Ga(4) atom. The Ga(1)-Ga(3) bond length is 2.11 Å. The Ga(1)-Ga(4) bond length is 2.23 Å. In the second Ga site, Ga(2) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), and one Ga(4) atom. The Ga(2)-Ga(4) bond length is 2.23 Å. In the third Ga site, Ga(3) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Ga(1) atom. In the fourth Ga site, Ga(4) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ga(1), and one Ga(2) atom.