data_Tl4WSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4WSe
_chemical_formula_sum   'Tl4 W1 Se1'
_cell_volume   157.24
_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  0.35  0.35  0.21  1.0
  Tl  Tl2  1  0.35  0.21  0.35  1.0
  Tl  Tl3  1  0.21  0.35  0.35  1.0
  Tl  Tl4  1  0.21  0.21  0.21  1.0
  W  W5  1  0.43  0.43  0.43  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Tl4WSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   14.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4WSe
_chemical_formula_sum   'Tl12 W3 Se3'
_cell_volume   471.72
_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  9  0.09  0.05  0.69  1.0
  Tl  Tl1  3  0.0  0.0  0.79  1.0
  W  W2  3  0.0  0.0  0.57  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Tl Tl Tl Tl W Se
WTl4Se crystallizes in the trigonal R3m space group. W(1) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms. All W(1)-Tl(1) bond lengths are 1.83 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one W(1), one Tl(2), two equivalent Tl(1), and two equivalent Se(1) atoms. The Tl(1)-Tl(2) bond length is 1.46 Å. Both Tl(1)-Tl(1) bond lengths are 0.84 Å. Both Tl(1)-Se(1) bond lengths are 3.30 Å. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to three equivalent Tl(1) and one Se(1) atom. The Tl(2)-Se(1) bond length is 3.18 Å. Se(1) is bonded in a distorted single-bond geometry to one Tl(2) and six equivalent Tl(1) atoms.