data_CaTaTl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaTl4
_chemical_formula_sum   'Ca1 Ta1 Tl4'
_cell_volume   165.38
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.18  0.18  0.18  1.0
  Tl  Tl2  1  0.27  0.27  0.44  1.0
  Tl  Tl3  1  0.27  0.44  0.27  1.0
  Tl  Tl4  1  0.44  0.27  0.27  1.0
  Tl  Tl5  1  0.44  0.44  0.44  1.0

data_CaTaTl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   15.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTaTl4
_chemical_formula_sum   'Ca3 Ta3 Tl12'
_cell_volume   496.13
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.82  1.0
  Tl  Tl2  9  0.06  0.11  0.67  1.0
  Tl  Tl3  3  0.0  0.0  0.56  1.0

Ca Ta Tl Tl Tl Tl
CaTaTl4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a trigonal pyramidal geometry to one Ta(1) and three equivalent Tl(1) atoms. The Ca(1)-Ta(1) bond length is 2.69 Å. All Ca(1)-Tl(1) bond lengths are 2.95 Å. Ta(1) is bonded in a 1-coordinate geometry to one Ca(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. All Ta(1)-Tl(1) bond lengths are 2.34 Å. All Ta(1)-Tl(2) bond lengths are 3.71 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a 6-coordinate geometry to three equivalent Ta(1) and three equivalent Tl(1) atoms. All Tl(2)-Tl(1) bond lengths are 1.82 Å. In the second Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ta(1), one Tl(2), and two equivalent Tl(1) atoms. Both Tl(1)-Tl(1) bond lengths are 1.05 Å.