data_BaGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   137.36
_cell_angle_beta   137.36
_cell_angle_gamma   61.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa4
_chemical_formula_sum   'Ba1 Ga4'
_cell_volume   116.13
_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  Ba4  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.77  1.0
  Ga  Ga1  1  0.31  0.0  0.72  1.0
  Ga  Ga2  1  0.0  0.31  0.72  1.0
  Ga  Ga3  1  0.0  0.0  0.13  1.0

data_BaGa4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   120.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaGa4
_chemical_formula_sum   'Ba2 Ga8'
_cell_volume   232.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ga  Ga1  4  0.43  0.15  0.59  1.0
  Ga  Ga2  2  0.23  0.0  0.23  1.0
  Ga  Ga3  2  0.37  0.5  0.87  1.0

Ba Ga Ga Ga Ga
BaGa4 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a linear geometry to one Ga(1), one Ga(3), and two equivalent Ga(2) atoms. The Ba(1)-Ga(1) bond length is 1.49 Å. The Ba(1)-Ga(3) bond length is 0.81 Å. Both Ba(1)-Ga(2) bond lengths are 3.32 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a single-bond geometry to one Ba(1) and two equivalent Ga(2) atoms. Both Ga(1)-Ga(2) bond lengths are 2.17 Å. In the second Ga site, Ga(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ga(1), one Ga(2), and two equivalent Ga(3) atoms. The Ga(2)-Ga(2) bond length is 2.02 Å. There is one shorter (2.69 Å) and one longer (3.05 Å) Ga(2)-Ga(3) bond length. In the third Ga site, Ga(3) is bonded in a single-bond geometry to one Ba(1) and four equivalent Ga(2) atoms.