data_TiW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   95.19
_cell_angle_beta   95.19
_cell_angle_gamma   144.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiW4
_chemical_formula_sum   'Ti1 W4'
_cell_volume   80.35
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.15  0.73  0.59  1.0
  W  W2  1  0.41  0.83  0.0  1.0
  W  W3  1  0.29  0.41  0.0  1.0
  W  W4  1  0.27  0.15  0.59  1.0

data_TiW4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   84.81
_cell_angle_beta   72.5
_cell_angle_gamma   72.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiW4
_chemical_formula_sum   'Ti1 W4'
_cell_volume   80.35
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.14  0.59  0.42  1.0
  W  W2  1  0.41  0.0  0.88  1.0
  W  W3  1  0.56  0.59  0.12  1.0
  W  W4  1  0.83  0.0  0.58  1.0

Ti W W W W
TiW4 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a distorted single-bond geometry to one W(3), two equivalent W(2), and three equivalent W(4) atoms. The Ti(1)-W(3) bond length is 1.25 Å. There is one shorter (2.45 Å) and one longer (2.93 Å) Ti(1)-W(2) bond length. There are a spread of Ti(1)-W(4) bond distances ranging from 2.54-3.02 Å. There are four inequivalent W sites. In the first W site, W(1) is bonded in a 2-coordinate geometry to one W(2) and two equivalent W(4) atoms. The W(1)-W(2) bond length is 2.22 Å. There is one shorter (1.75 Å) and one longer (2.77 Å) W(1)-W(4) bond length. In the second W site, W(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one W(1), and one W(3) atom. The W(2)-W(3) bond length is 1.75 Å. In the third W site, W(3) is bonded in a distorted single-bond geometry to one Ti(1), one W(2), and one W(4) atom. The W(3)-W(4) bond length is 2.41 Å. In the fourth W site, W(4) is bonded in a 6-coordinate geometry to three equivalent Ti(1), one W(3), and two equivalent W(1) atoms.