data_CaTl3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl3Co
_chemical_formula_sum   'Ca1 Tl3 Co1'
_cell_volume   131.33
_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  Ca4  1  0.0  0.0  0.0  1.0
  Tl  Tl0  1  0.54  0.0  0.54  1.0
  Tl  Tl1  1  0.54  0.54  0.0  1.0
  Tl  Tl2  1  0.0  0.54  0.54  1.0
  Co  Co3  1  0.54  0.54  0.54  1.0

data_CaTl3Co
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTl3Co
_chemical_formula_sum   'Ca3 Tl9 Co3'
_cell_volume   393.98
_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
  Tl  Tl1  9  0.18  0.82  0.36  1.0
  Co  Co2  3  0.0  0.0  0.54  1.0

Ca Tl Tl Tl Co
CaCoTl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to twelve equivalent Tl(1) atoms to form distorted CaTl12 cuboctahedra that share corners with twelve equivalent Ca(1)Tl12 cuboctahedra, faces with six equivalent Ca(1)Tl12 cuboctahedra, and faces with eight equivalent Co(1)Tl6 octahedra. There are a spread of Ca(1)-Tl(1) bond distances ranging from 3.30-3.89 Å. Co(1) is bonded to six equivalent Tl(1) atoms to form CoTl6 octahedra that share corners with six equivalent Co(1)Tl6 octahedra and faces with eight equivalent Ca(1)Tl12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.33 Å) and three longer (2.75 Å) Co(1)-Tl(1) bond lengths. Tl(1) is bonded in a 2-coordinate geometry to four equivalent Ca(1) and two equivalent Co(1) atoms.