data_TaBiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBiTe2
_chemical_formula_sum   'Ta1 Bi1 Te2'
_cell_volume   103.05
_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
  Ta  Ta1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.36  1.0
  Te  Te2  1  0.72  0.72  0.65  1.0
  Te  Te3  1  0.72  0.72  0.07  1.0

data_TaBiTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaBiTe2
_chemical_formula_sum   'Ta2 Bi2 Te4'
_cell_volume   206.09
_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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.0  0.0  0.36  1.0
  Te  Te2  2  0.22  0.5  0.07  1.0
  Te  Te3  2  0.22  0.5  0.65  1.0

Ta Bi Te Te
TaBiTe2 crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a distorted single-bond geometry to one Bi(1), one Te(1), and one Te(2) atom. The Ta(1)-Bi(1) bond length is 3.16 Å. The Ta(1)-Te(1) bond length is 3.34 Å. The Ta(1)-Te(2) bond length is 1.51 Å. Bi(1) is bonded in a 7-coordinate geometry to one Ta(1), four equivalent Bi(1), one Te(1), and one Te(2) atom. All Bi(1)-Bi(1) bond lengths are 3.44 Å. The Bi(1)-Te(1) bond length is 2.87 Å. The Bi(1)-Te(2) bond length is 2.87 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted bent 120 degrees geometry to one Ta(1) and one Bi(1) atom. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one Ta(1) and one Bi(1) atom.