data_TiW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiW3
_chemical_formula_sum   'Ti2 W6'
_cell_volume   130.88
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.54  0.54  0.54  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.54  0.81  0.0  1.0
  W  W3  1  0.54  0.27  0.0  1.0
  W  W4  1  0.81  0.0  0.54  1.0
  W  W5  1  0.0  0.54  0.81  1.0
  W  W6  1  0.0  0.54  0.27  1.0
  W  W7  1  0.27  0.0  0.54  1.0

data_TiW3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TiW3
_chemical_formula_sum   'Ti6 W18'
_cell_volume   392.63
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.54  1.0
  W  W2  9  -0.0  0.73  0.27  1.0
  W  W3  9  0.03  0.24  0.78  1.0

Ti Ti W W W W W W
Ti Ti W W W W W W 0 7 o o o 0 7 o + o 0 6 o o o 0 6 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 o o + 0 4 o o o 0 4 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 o - o 1 4 - o - 1 4 - o o 1 3 - o o 1 3 o o o 1 5 o - - 1 5 o o - 1 6 o - o 1 6 o o o 1 7 o o - 1 7 o o o 2 7 o + - 2 7 o + o 2 5 + o - 2 6 + o o 2 3 o o o 2 3 o + o 2 4 o + - 3 7 o o - 3 5 o o - 3 5 + o - 3 4 o o - 3 6 + o o 4 7 o o o 4 7 + o o 4 6 + - o 4 6 + o o 4 5 + - o 5 7 o + o 5 6 o o o 5 6 o o + 6 7 o + o 
W3Ti is beta Plutonium-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent W(1) and six W(2,2,2,2,2) atoms to form a mixture of edge and face-sharing TiW12 cuboctahedra. There are three shorter (2.71 Å) and three longer (3.06 Å) Ti(1)-W(1) bond lengths. There are three shorter (2.71 Å) and three longer (3.06 Å) Ti(1)-W(2,2,2,2,2) bond lengths. In the second Ti site, Ti(2) is bonded to six equivalent W(1) and six W(2,2,2,2) atoms to form a mixture of distorted edge and face-sharing TiW12 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.90 Å) Ti(2)-W(1) bond lengths. There are three shorter (2.71 Å) and three longer (3.06 Å) Ti(2)-W(2,2,2,2) bond lengths. There are six inequivalent W sites. In the first W site, W(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one W(2) atom. The W(1)-W(2) bond length is 2.34 Å. In the second W site, W(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one W(1) atom. The W(2)-W(1) bond length is 2.34 Å. In the third W site, W(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one W(1) atom. The W(2)-W(1) bond length is 2.34 Å. In the fourth W site, W(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one W(1) atom. The W(2)-W(1) bond length is 2.34 Å. In the fifth W site, W(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one W(1) atom. In the sixth W site, W(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one W(1) atom. There is one shorter (2.71 Å) and one longer (3.06 Å) W(2)-Ti(2) bond length. The W(2)-W(1) bond length is 2.34 Å.