data_TlNiBiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiBiMo
_chemical_formula_sum   'Tl1 Ni1 Bi1 Mo1'
_cell_volume   83.79
_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  0.47  0.47  0.47  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.21  0.21  0.21  1.0
  Mo  Mo1  1  0.74  0.74  0.74  1.0

data_TlNiBiMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlNiBiMo
_chemical_formula_sum   'Tl3 Ni3 Bi3 Mo3'
_cell_volume   251.37
_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  0.53  1.0
  Ni  Ni1  3  0.0  0.0  -0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.79  1.0
  Mo  Mo3  3  0.0  0.0  0.26  1.0

Tl Ni Bi Mo
Tl Ni Bi Mo 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - - - 1 3 - - o 1 3 - o - 1 3 o - - 2 3 - - o 2 3 - o - 2 3 o - - 
MoNiTlBi crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Tl(1) atoms. There are three shorter (2.96 Å) and one longer (3.17 Å) Mo(1)-Ni(1) bond length. There are three shorter (2.96 Å) and one longer (3.17 Å) Mo(1)-Tl(1) bond length. Ni(1) is bonded in a 11-coordinate geometry to four equivalent Mo(1), three equivalent Tl(1), and four equivalent Bi(1) atoms. All Ni(1)-Tl(1) bond lengths are 3.30 Å. There is one shorter (2.52 Å) and three longer (3.20 Å) Ni(1)-Bi(1) bond lengths. Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mo(1), three equivalent Ni(1), and four equivalent Bi(1) atoms. There are three shorter (2.96 Å) and one longer (3.17 Å) Tl(1)-Bi(1) bond length. Bi(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Tl(1) atoms.