data_BaTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2
_chemical_formula_sum   'Ba4 Ta8'
_cell_volume   345.74
_cell_formula_units_Z   4
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  0.29  0.9  0.07  1.0
  Ba  Ba1  1  0.0  0.79  0.45  1.0
  Ba  Ba2  1  0.0  0.79  0.17  1.0
  Ba  Ba3  1  0.29  0.9  0.8  1.0
  Ta  Ta4  1  0.0  0.0  0.62  1.0
  Ta  Ta5  1  0.0  0.0  0.0  1.0
  Ta  Ta6  1  0.94  0.91  0.93  1.0
  Ta  Ta7  1  0.35  0.78  0.31  1.0
  Ta  Ta8  1  0.06  0.91  0.93  1.0
  Ta  Ta9  1  0.0  0.56  0.93  1.0
  Ta  Ta10  1  0.29  0.13  0.31  1.0
  Ta  Ta11  1  0.22  0.78  0.31  1.0

data_BaTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2
_chemical_formula_sum   'Ba4 Ta8'
_cell_volume   345.74
_cell_formula_units_Z   4
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  0.79  0.17  1.0
  Ba  Ba1  1  0.0  0.79  0.45  1.0
  Ba  Ba2  1  0.29  0.9  0.07  1.0
  Ba  Ba3  1  0.29  0.9  0.8  1.0
  Ta  Ta4  1  0.0  0.0  0.0  1.0
  Ta  Ta5  1  0.0  0.0  0.62  1.0
  Ta  Ta6  1  0.0  0.56  0.93  1.0
  Ta  Ta7  1  0.06  0.91  0.93  1.0
  Ta  Ta8  1  0.22  0.78  0.31  1.0
  Ta  Ta9  1  0.29  0.13  0.31  1.0
  Ta  Ta10  1  0.35  0.78  0.31  1.0
  Ta  Ta11  1  0.94  0.91  0.93  1.0

Ba Ba Ba Ba Ta Ta Ta Ta Ta Ta Ta Ta
Ba Ba Ba Ba Ta Ta Ta Ta Ta Ta Ta Ta 0 9 o o - 0 11 o o o 0 2 o o o 0 5 o + o 0 8 o o - 0 10 o + o 1 4 o + o 1 11 o o o 1 10 o + o 2 5 o + o 2 11 o o o 2 8 o o - 2 9 o o - 2 10 o + o 3 9 o o o 3 8 o o o 5 6 - - - 6 8 + o o 6 9 + o o 7 11 o o o 7 10 o + o 8 9 o o o 10 11 o - o 
BaTa2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaTa2 cluster. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one Ba(3), one Ta(5), one Ta(6), one Ta(7), and one Ta(8) atom. The Ba(1)-Ba(3) bond length is 1.92 Å. The Ba(1)-Ta(5) bond length is 1.96 Å. The Ba(1)-Ta(6) bond length is 2.42 Å. The Ba(1)-Ta(7) bond length is 2.72 Å. The Ba(1)-Ta(8) bond length is 2.33 Å. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(7), and one Ta(8) atom. The Ba(2)-Ta(1) bond length is 2.10 Å. The Ba(2)-Ta(7) bond length is 2.42 Å. The Ba(2)-Ta(8) bond length is 1.96 Å. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ta(2), one Ta(6), one Ta(7), and one Ta(8) atom. The Ba(3)-Ta(2) bond length is 2.10 Å. The Ba(3)-Ta(6) bond length is 2.72 Å. The Ba(3)-Ta(7) bond length is 2.42 Å. The Ba(3)-Ta(8) bond length is 1.96 Å. In the fourth Ba site, Ba(4) is bonded in a 1-coordinate geometry to one Ta(5) and one Ta(6) atom. The Ba(4)-Ta(5) bond length is 1.96 Å. The Ba(4)-Ta(6) bond length is 2.42 Å. There are eight inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 1-coordinate geometry to one Ba(2) atom. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to one Ba(3), one Ta(3), and one Ta(5) atom. The Ta(2)-Ta(3) bond length is 0.81 Å. The Ta(2)-Ta(5) bond length is 1.07 Å. In the third Ta site, Ta(3) is bonded in a distorted L-shaped geometry to one Ta(2) and one Ta(5) atom. The Ta(3)-Ta(5) bond length is 0.85 Å. In the fourth Ta site, Ta(4) is bonded in a distorted single-bond geometry to one Ta(8) atom. The Ta(4)-Ta(8) bond length is 0.85 Å. In the fifth Ta site, Ta(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), one Ta(2), one Ta(3), and one Ta(6) atom. The Ta(5)-Ta(6) bond length is 2.13 Å. In the sixth Ta site, Ta(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), and one Ta(5) atom. In the seventh Ta site, Ta(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Ta(8) atom. The Ta(7)-Ta(8) bond length is 2.13 Å. In the eighth Ta site, Ta(8) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ta(4), and one Ta(7) atom.