data_TlNi4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNi4W
_chemical_formula_sum   'Tl1 Ni4 W1'
_cell_volume   79.12
_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  Tl4  1  0.11  0.11  0.11  1.0
  Ni  Ni0  1  0.26  0.26  0.55  1.0
  Ni  Ni1  1  0.26  0.55  0.26  1.0
  Ni  Ni2  1  0.55  0.26  0.26  1.0
  Ni  Ni3  1  0.55  0.55  0.55  1.0
  W  W5  1  0.0  0.0  0.0  1.0

data_TlNi4W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlNi4W
_chemical_formula_sum   'Tl3 Ni12 W3'
_cell_volume   237.37
_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  0.89  1.0
  Ni  Ni1  9  0.1  0.19  0.64  1.0
  Ni  Ni2  3  0.0  0.0  0.45  1.0
  W  W3  3  0.0  0.0  0.0  1.0

Tl Ni Ni Ni Ni W
Tl Ni Ni Ni Ni W 0 5 o o o 0 4 o o - 0 4 o - o 0 4 - o o 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o - o 1 4 - o o 2 3 o o o 2 4 o o o 2 4 o o - 2 4 - o o 3 4 o o o 3 4 o o - 3 4 o - o 4 5 o + + 4 5 + o + 4 5 + + o 
WNi4Tl crystallizes in the trigonal R3m space group. W(1) is bonded in a distorted single-bond geometry to three equivalent Ni(1), three equivalent Ni(2), and one Tl(1) atom. All W(1)-Ni(1) bond lengths are 2.01 Å. All W(1)-Ni(2) bond lengths are 3.10 Å. The W(1)-Tl(1) bond length is 1.31 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one W(1), two equivalent Ni(1), three equivalent Ni(2), and one Tl(1) atom. Both Ni(1)-Ni(1) bond lengths are 1.37 Å. There is one shorter (2.38 Å) and two longer (3.00 Å) Ni(1)-Ni(2) bond lengths. The Ni(1)-Tl(1) bond length is 2.23 Å. In the second Ni site, Ni(2) is bonded in a 15-coordinate geometry to three equivalent W(1), nine equivalent Ni(1), and three equivalent Tl(1) atoms. All Ni(2)-Tl(1) bond lengths are 3.05 Å. Tl(1) is bonded in a single-bond geometry to one W(1), three equivalent Ni(1), and three equivalent Ni(2) atoms.