data_Th2ZrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2ZrW
_chemical_formula_sum   'Th2 Zr1 W1'
_cell_volume   100.68
_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
  Th  Th0  1  0.54  0.54  0.54  1.0
  Th  Th1  1  0.85  0.85  0.85  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  W  W2  1  0.69  0.69  0.69  1.0

data_Th2ZrW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Th2ZrW
_chemical_formula_sum   'Th6 Zr3 W3'
_cell_volume   302.04
_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
  Th  Th0  3  0.0  0.0  0.15  1.0
  Th  Th1  3  0.0  0.0  0.46  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  W  W3  3  0.0  0.0  0.31  1.0

Th Th Zr W
Th Th Zr W 0 3 o o o 1 3 o o o 1 2 + + + 
Th2ZrW crystallizes in the trigonal R3m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a single-bond geometry to one W(1) atom. The Th(1)-W(1) bond length is 1.97 Å. In the second Th site, Th(2) is bonded in a distorted single-bond geometry to one Zr(1) and one W(1) atom. The Th(2)-Zr(1) bond length is 1.97 Å. The Th(2)-W(1) bond length is 1.97 Å. Zr(1) is bonded to one Th(2) and three equivalent W(1) atoms to form corner-sharing ZrThW3 trigonal pyramids. All Zr(1)-W(1) bond lengths are 3.03 Å. W(1) is bonded in a distorted linear geometry to one Th(1), one Th(2), and three equivalent Zr(1) atoms.