data_ZrW2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrW2Cl
_chemical_formula_sum   'Zr1 W2 Cl1'
_cell_volume   71.69
_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
  Zr  Zr3  1  0.0  0.0  0.41  1.0
  W  W1  1  0.43  0.43  0.11  1.0
  W  W2  1  0.43  0.43  0.71  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZrW2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrW2Cl
_chemical_formula_sum   'Zr2 W4 Cl2'
_cell_volume   143.39
_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
  Zr  Zr0  2  0.0  0.0  0.41  1.0
  W  W1  2  0.43  0.0  0.11  1.0
  W  W2  2  0.43  0.0  0.71  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Zr W W Cl
ZrW2Cl crystallizes in the monoclinic Cm space group. Zr(1) is bonded to four equivalent Zr(1), four equivalent W(1), and four equivalent W(2) atoms to form a mixture of distorted face and corner-sharing ZrZr4W8 cuboctahedra. All Zr(1)-Zr(1) bond lengths are 2.85 Å. There are a spread of Zr(1)-W(1) bond distances ranging from 3.17-3.53 Å. There are a spread of Zr(1)-W(2) bond distances ranging from 3.17-3.53 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 4-coordinate geometry to four equivalent Zr(1) and four equivalent Cl(1) atoms. There are a spread of W(1)-Cl(1) bond distances ranging from 1.96-2.50 Å. In the second W site, W(2) is bonded in a 11-coordinate geometry to four equivalent Zr(1), four equivalent W(2), and three equivalent Cl(1) atoms. All W(2)-W(2) bond lengths are 2.85 Å. There is one shorter (3.07 Å) and two longer (3.26 Å) W(2)-Cl(1) bond lengths. Cl(1) is bonded in a 4-coordinate geometry to three equivalent W(2) and four equivalent W(1) atoms.