data_TaTl2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Sb
_chemical_formula_sum   'Ta1 Tl2 Sb1'
_cell_volume   98.61
_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  0.5  0.5  0.5  1.0
  Tl  Tl2  1  0.67  0.67  0.67  1.0
  Tl  Tl3  1  0.83  0.83  0.83  1.0
  Sb  Sb0  1  0.0  0.0  0.0  1.0

data_TaTl2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTl2Sb
_chemical_formula_sum   'Ta3 Tl6 Sb3'
_cell_volume   295.83
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.5  1.0
  Tl  Tl1  3  0.0  0.0  0.17  1.0
  Tl  Tl2  3  0.0  0.0  0.33  1.0
  Sb  Sb3  3  0.0  0.0  0.0  1.0

Ta Tl Tl Sb
Ta Tl Tl Sb 0 1 o o o 1 2 o o o 2 3 + + + 
TaTl2Sb crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 1-coordinate geometry to one Tl(1) and three equivalent Tl(2) atoms. The Ta(1)-Tl(1) bond length is 2.12 Å. All Ta(1)-Tl(2) bond lengths are 2.99 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Ta(1), one Tl(2), and three equivalent Sb(1) atoms to form TlTaTlSb3 trigonal bipyramids that share corners with six equivalent Tl(1)TaTlSb3 trigonal bipyramids and edges with three equivalent Tl(2)Ta3TlSb trigonal bipyramids. The Tl(1)-Tl(2) bond length is 2.12 Å. All Tl(1)-Sb(1) bond lengths are 2.99 Å. In the second Tl site, Tl(2) is bonded to three equivalent Ta(1), one Tl(1), and one Sb(1) atom to form distorted TlTa3TlSb trigonal bipyramids that share corners with six equivalent Tl(2)Ta3TlSb trigonal bipyramids and edges with three equivalent Tl(1)TaTlSb3 trigonal bipyramids. The Tl(2)-Sb(1) bond length is 2.12 Å. Sb(1) is bonded in a 1-coordinate geometry to one Tl(2) and three equivalent Tl(1) atoms.