data_Ba2TaTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   137.49
_cell_angle_beta   137.49
_cell_angle_gamma   61.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaTe
_chemical_formula_sum   'Ba2 Ta1 Te1'
_cell_volume   146.83
_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  0.49  0.0  0.95  1.0
  Ba  Ba1  1  0.0  0.0  0.9  1.0
  Ta  Ta2  1  0.0  0.49  0.95  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Ba2TaTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   6.88
_cell_angle_alpha   111.26
_cell_angle_beta   111.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaTe
_chemical_formula_sum   'Ba2 Ta1 Te1'
_cell_volume   146.83
_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  0.9  0.9  0.9  1.0
  Ba  Ba1  1  0.95  0.46  0.46  1.0
  Ta  Ta2  1  0.46  0.95  0.46  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Ba Ba Ta Te
Ba2TaTe 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 Ba(2), four equivalent Ta(1), and one Te(1) atom. The Ba(1)-Ba(2) bond length is 3.16 Å. There are a spread of Ba(1)-Ta(1) bond distances ranging from 3.48-3.57 Å. The Ba(1)-Te(1) bond length is 3.25 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ba(1), one Ta(1), and one Te(1) atom. The Ba(2)-Ta(1) bond length is 3.16 Å. The Ba(2)-Te(1) bond length is 0.66 Å. Ta(1) is bonded to one Ba(2), four equivalent Ba(1), and one Te(1) atom to form a mixture of distorted edge and corner-sharing TaBa5Te octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Ta(1)-Te(1) bond length is 3.25 Å. Te(1) is bonded in a single-bond geometry to one Ba(1), one Ba(2), and one Ta(1) atom.