data_CaNbTlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbTlCo
_chemical_formula_sum   'Ca1 Nb1 Tl1 Co1'
_cell_volume   75.84
_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
  Nb  Nb2  1  0.68  0.68  0.68  1.0
  Tl  Tl3  1  0.04  0.04  0.04  1.0
  Co  Co1  1  0.36  0.36  0.36  1.0

data_CaNbTlCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNbTlCo
_chemical_formula_sum   'Ca3 Nb3 Tl3 Co3'
_cell_volume   227.51
_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
  Nb  Nb1  3  0.0  0.0  0.32  1.0
  Tl  Tl2  3  0.0  0.0  0.96  1.0
  Co  Co3  3  0.0  0.0  0.64  1.0

Ca Nb Tl Co
Ca Nb Tl Co 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o 
CaNbCoTl crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to four equivalent Nb(1), three equivalent Co(1), and one Tl(1) atom. There are three shorter (2.75 Å) and one longer (3.73 Å) Ca(1)-Nb(1) bond length. All Ca(1)-Co(1) bond lengths are 2.76 Å. The Ca(1)-Tl(1) bond length is 0.46 Å. Nb(1) is bonded in a 11-coordinate geometry to four equivalent Ca(1), four equivalent Co(1), and three equivalent Tl(1) atoms. There are three shorter (2.75 Å) and one longer (3.73 Å) Nb(1)-Co(1) bond length. All Nb(1)-Tl(1) bond lengths are 2.76 Å. Co(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), four equivalent Nb(1), and three equivalent Tl(1) atoms. All Co(1)-Tl(1) bond lengths are 2.75 Å. Tl(1) is bonded in a single-bond geometry to one Ca(1), three equivalent Nb(1), and three equivalent Co(1) atoms.