data_TlNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiMo2
_chemical_formula_sum   'Tl1 Ni1 Mo2'
_cell_volume   65.45
_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  Tl3  1  0.6  0.6  0.6  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.2  0.2  0.2  1.0
  Mo  Mo1  1  0.8  0.8  0.8  1.0

data_TlNiMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlNiMo2
_chemical_formula_sum   'Tl3 Ni3 Mo6'
_cell_volume   196.34
_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
  Tl  Tl0  3  0.0  0.0  0.4  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.2  1.0
  Mo  Mo3  3  0.0  0.0  0.8  1.0

Tl Ni Mo Mo
Tl Ni Mo Mo 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 - - - 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 2 3 - - o 2 3 - o - 2 3 o - - 
Mo2NiTl crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Ni(1) and three equivalent Tl(1) atoms to form distorted corner-sharing MoTl3Ni tetrahedra. The Mo(1)-Ni(1) bond length is 2.20 Å. All Mo(1)-Tl(1) bond lengths are 2.72 Å. In the second Mo site, Mo(2) is bonded in a distorted linear geometry to one Ni(1) and four equivalent Tl(1) atoms. The Mo(2)-Ni(1) bond length is 2.24 Å. There is one shorter (2.20 Å) and three longer (3.01 Å) Mo(2)-Tl(1) bond lengths. Ni(1) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and three equivalent Tl(1) atoms. All Ni(1)-Tl(1) bond lengths are 2.72 Å. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Mo(1), four equivalent Mo(2), and three equivalent Ni(1) atoms.