data_Ta3TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3TlIn
_chemical_formula_sum   'Ta3 Tl1 In1'
_cell_volume   126.87
_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  Ta2  1  0.0  0.51  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.51  1.0
  Ta  Ta4  1  0.51  0.0  0.0  1.0
  Tl  Tl0  1  0.51  0.51  0.51  1.0
  In  In1  1  0.0  0.0  0.0  1.0

data_Ta3TlIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta3TlIn
_chemical_formula_sum   'Ta9 Tl3 In3'
_cell_volume   380.62
_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  9  0.01  0.5  0.5  1.0
  Tl  Tl1  3  0.0  0.0  0.51  1.0
  In  In2  3  0.0  0.0  0.0  1.0

Ta Ta Ta Tl In
Ta Ta Ta Tl In 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o o - 0 3 - o o 0 3 - o - 1 4 o o o 1 4 o o + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 o - - 
Ta3TlIn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted linear geometry to four equivalent Tl(1) and two equivalent In(1) atoms. There are a spread of Ta(1)-Tl(1) bond distances ranging from 3.46-3.64 Å. There is one shorter (2.45 Å) and one longer (2.57 Å) Ta(1)-In(1) bond length. Tl(1) is bonded to twelve equivalent Ta(1) atoms to form TlTa12 cuboctahedra that share corners with twelve equivalent Tl(1)Ta12 cuboctahedra, faces with six equivalent Tl(1)Ta12 cuboctahedra, and faces with eight equivalent In(1)Ta6 octahedra. In(1) is bonded to six equivalent Ta(1) atoms to form InTa6 octahedra that share corners with six equivalent In(1)Ta6 octahedra and faces with eight equivalent Tl(1)Ta12 cuboctahedra. The corner-sharing octahedra are not tilted.