data_TlMoW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoW
_chemical_formula_sum   'Tl1 Mo1 W1'
_cell_volume   63.06
_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  Tl1  1  0.58  0.58  0.58  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.16  0.16  0.16  1.0

data_TlMoW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlMoW
_chemical_formula_sum   'Tl3 Mo3 W3'
_cell_volume   189.18
_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  0.42  1.0
  Mo  Mo1  3  0.0  0.0  0.0  1.0
  W  W2  3  0.0  0.0  0.84  1.0

Tl Mo W
Tl Mo W 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 
WMoTl crystallizes in the trigonal R3m space group. W(1) is bonded to one Mo(1) and three equivalent Tl(1) atoms to form distorted WTl3Mo tetrahedra that share corners with three equivalent Mo(1)Tl3W tetrahedra, corners with six equivalent W(1)Tl3Mo tetrahedra, and edges with three equivalent Mo(1)Tl3W tetrahedra. The W(1)-Mo(1) bond length is 1.74 Å. All W(1)-Tl(1) bond lengths are 2.75 Å. Mo(1) is bonded to one W(1) and three equivalent Tl(1) atoms to form distorted MoTl3W tetrahedra that share corners with three equivalent W(1)Tl3Mo tetrahedra, corners with six equivalent Mo(1)Tl3W tetrahedra, and edges with three equivalent W(1)Tl3Mo tetrahedra. All Mo(1)-Tl(1) bond lengths are 2.75 Å. Tl(1) is bonded in a 6-coordinate geometry to three equivalent W(1) and three equivalent Mo(1) atoms.