data_Ba2TaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaCl
_chemical_formula_sum   'Ba2 Ta1 Cl1'
_cell_volume   125.98
_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  0.8  0.8  0.36  1.0
  Ba  Ba1  1  0.8  0.8  0.32  1.0
  Ta  Ta3  1  0.0  0.0  0.84  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ba2TaCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TaCl
_chemical_formula_sum   'Ba4 Ta2 Cl2'
_cell_volume   251.96
_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  0.3  0.5  0.32  1.0
  Ba  Ba1  2  0.3  0.5  0.36  1.0
  Ta  Ta2  2  0.0  0.0  0.84  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Ba Ba Ta Cl
Ba Ba Ta Cl 0 1 o o o 2 3 o o + 
Ba2TaCl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2TaCl clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ba(2) atom. The Ba(1)-Ba(2) bond length is 0.36 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one Ba(1) and one Cl(1) atom. The Ba(2)-Cl(1) bond length is 3.28 Å. Ta(1) is bonded in a single-bond geometry to one Cl(1) atom. The Ta(1)-Cl(1) bond length is 1.54 Å. Cl(1) is bonded in a distorted single-bond geometry to one Ba(2) and one Ta(1) atom.