data_Tl2CoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CoNi
_chemical_formula_sum   'Tl2 Co1 Ni1'
_cell_volume   67.23
_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
  Tl  Tl2  1  0.58  0.58  0.03  1.0
  Tl  Tl3  1  0.58  0.58  0.66  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.35  1.0

data_Tl2CoNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2CoNi
_chemical_formula_sum   'Tl4 Co2 Ni2'
_cell_volume   134.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tl  Tl0  2  0.08  0.5  0.03  1.0
  Tl  Tl1  2  0.08  0.5  0.66  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0
  Ni  Ni3  2  0.0  0.0  0.35  1.0

Tl Tl Co Ni
Tl Tl Co Ni 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 + o o 1 1 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
CoNiTl2 crystallizes in the monoclinic Cm space group. Co(1) is bonded in a 5-coordinate geometry to one Ni(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. The Co(1)-Ni(1) bond length is 2.32 Å. There are a spread of Co(1)-Tl(1) bond distances ranging from 1.87-2.63 Å. There are a spread of Co(1)-Tl(2) bond distances ranging from 2.92-3.45 Å. Ni(1) is bonded in a 2-coordinate geometry to one Co(1) and four equivalent Tl(2) atoms. There are a spread of Ni(1)-Tl(2) bond distances ranging from 2.82-3.37 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to four equivalent Co(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 2.45 Å. In the second Tl site, Tl(2) is bonded in a 13-coordinate geometry to four equivalent Co(1), four equivalent Ni(1), one Tl(1), and four equivalent Tl(2) atoms. All Tl(2)-Tl(2) bond lengths are 3.17 Å.