data_Ba2CaGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   129.09
_cell_angle_beta   129.09
_cell_angle_gamma   74.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaGa
_chemical_formula_sum   'Ba2 Ca1 Ga1'
_cell_volume   154.72
_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  0.09  1.0
  Ba  Ba1  1  0.76  0.0  0.55  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.76  0.55  1.0

data_Ba2CaGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   6.41
_cell_angle_alpha   115.46
_cell_angle_beta   115.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaGa
_chemical_formula_sum   'Ba2 Ca1 Ga1'
_cell_volume   154.72
_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  0.09  0.09  0.09  1.0
  Ba  Ba1  1  0.55  0.79  0.79  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.79  0.55  0.79  1.0

Ba Ba Ca Ga
Ba2CaGa is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba2CaGa cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ca(1) atom. The Ba(1)-Ca(1) bond length is 0.59 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ga(1) atom. The Ba(2)-Ga(1) bond length is 1.90 Å. Ca(1) is bonded in a 1-coordinate geometry to one Ba(1) and one Ga(1) atom. The Ca(1)-Ga(1) bond length is 2.28 Å. Ga(1) is bonded in a 2-coordinate geometry to one Ba(2) and one Ca(1) atom.