data_TiZnW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnW2
_chemical_formula_sum   'Ti1 Zn1 W2'
_cell_volume   62.18
_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
  Zn  Zn3  1  0.0  0.0  0.87  1.0
  W  W1  1  0.65  0.65  0.53  1.0
  W  W2  1  0.65  0.65  0.21  1.0

data_TiZnW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiZnW2
_chemical_formula_sum   'Ti2 Zn2 W4'
_cell_volume   124.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.87  1.0
  W  W2  2  0.15  0.5  0.21  1.0
  W  W3  2  0.15  0.5  0.53  1.0

Ti Zn W W
Ti Zn W W 0 1 o o - 0 3 - - o 2 3 o o o 
TiW2Zn crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 2-coordinate geometry to one W(2) and one Zn(1) atom. The Ti(1)-W(2) bond length is 2.06 Å. The Ti(1)-Zn(1) bond length is 0.74 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 4-coordinate geometry to one W(2) and three equivalent Zn(1) atoms. The W(1)-W(2) bond length is 1.80 Å. There is one shorter (2.57 Å) and two longer (3.12 Å) W(1)-Zn(1) bond lengths. In the second W site, W(2) is bonded in a 1-coordinate geometry to one Ti(1) and one W(1) atom. Zn(1) is bonded in a distorted single-bond geometry to one Ti(1) and three equivalent W(1) atoms.