data_ZrW5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrW5
_chemical_formula_sum   'Zr1 W5'
_cell_volume   104.22
_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  Zr5  1  0.0  0.0  0.0  1.0
  W  W0  1  0.22  0.0  0.53  1.0
  W  W1  1  0.83  0.44  0.53  1.0
  W  W2  1  0.39  0.78  0.53  1.0
  W  W3  1  0.44  0.41  0.0  1.0
  W  W4  1  0.0  0.82  0.0  1.0

data_ZrW5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrW5
_chemical_formula_sum   'Zr1 W5'
_cell_volume   104.22
_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  Zr0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.0  0.82  0.0  1.0
  W  W2  1  0.22  0.0  0.53  1.0
  W  W3  1  0.39  0.78  0.53  1.0
  W  W4  1  0.44  0.41  0.0  1.0
  W  W5  1  0.83  0.44  0.53  1.0

Zr W W W W W
Zr W W W W W 0 5 o - o 0 4 o o o 1 3 o - o 1 2 o o o 1 2 - - o 2 4 o o + 2 3 o - o 2 3 + o o 2 5 + o + 4 5 o - o 4 5 + o o 
ZrW5 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one W(4), one W(5), and two equivalent W(2) atoms. The Zr(1)-W(4) bond length is 2.07 Å. The Zr(1)-W(5) bond length is 0.90 Å. There is one shorter (3.56 Å) and one longer (3.77 Å) Zr(1)-W(2) bond length. There are five inequivalent W sites. In the first W site, W(1) is bonded in a 1-coordinate geometry to one W(3) and three equivalent W(2) atoms. The W(1)-W(3) bond length is 1.66 Å. There are a spread of W(1)-W(2) bond distances ranging from 2.43-3.48 Å. In the second W site, W(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), two equivalent W(4), two equivalent W(5), three equivalent W(1), and three equivalent W(3) atoms. There is one shorter (3.01 Å) and one longer (3.26 Å) W(2)-W(4) bond length. There is one shorter (2.86 Å) and one longer (3.12 Å) W(2)-W(5) bond length. There are a spread of W(2)-W(3) bond distances ranging from 2.39-3.32 Å. In the third W site, W(3) is bonded in a distorted single-bond geometry to one W(1) and three equivalent W(2) atoms. In the fourth W site, W(4) is bonded in a single-bond geometry to one Zr(1) and two equivalent W(2) atoms. In the fifth W site, W(5) is bonded in a single-bond geometry to one Zr(1) and two equivalent W(2) atoms.