data_PdW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdW
_chemical_formula_sum   'Pd4 W4'
_cell_volume   134.71
_cell_formula_units_Z   4
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
  Pd  Pd0  1  0.0  0.0  0.98  1.0
  Pd  Pd1  1  0.0  0.0  0.93  1.0
  Pd  Pd2  1  0.22  0.28  0.93  1.0
  Pd  Pd3  1  0.0  0.56  0.98  1.0
  W  W4  1  0.22  0.28  0.65  1.0
  W  W5  1  0.0  0.56  0.6  1.0
  W  W6  1  0.0  0.56  0.26  1.0
  W  W7  1  0.22  0.28  0.3  1.0

data_PdW
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdW
_chemical_formula_sum   'Pd4 W4'
_cell_volume   134.71
_cell_formula_units_Z   4
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
  Pd  Pd0  1  0.0  0.0  0.93  1.0
  Pd  Pd1  1  0.0  0.0  0.98  1.0
  Pd  Pd2  1  0.0  0.56  0.98  1.0
  Pd  Pd3  1  0.22  0.28  0.93  1.0
  W  W4  1  0.0  0.56  0.26  1.0
  W  W5  1  0.0  0.56  0.6  1.0
  W  W6  1  0.22  0.28  0.3  1.0
  W  W7  1  0.22  0.28  0.65  1.0

Pd Pd Pd Pd W W W W
Pd Pd Pd Pd W W W W 0 1 o o o 0 2 o o o 0 3 o - o 1 2 o o o 1 3 o - o 2 3 o o o 2 4 o o o 3 6 o o + 4 5 o o o 6 7 o o o 
PdW crystallizes in the triclinic P1 space group. There are four inequivalent W sites. In the first W site, W(1) is bonded in a distorted hexagonal planar geometry to one W(4), three equivalent W(2), one Pd(2), and one Pd(3) atom. The W(1)-W(4) bond length is 2.73 Å. There are a spread of W(1)-W(2) bond distances ranging from 1.95-3.07 Å. The W(1)-Pd(2) bond length is 2.49 Å. The W(1)-Pd(3) bond length is 2.22 Å. In the second W site, W(2) is bonded in a 1-coordinate geometry to three equivalent W(1) atoms. In the third W site, W(3) is bonded in a 2-coordinate geometry to three equivalent W(4) and one Pd(4) atom. There are a spread of W(3)-W(4) bond distances ranging from 1.95-3.07 Å. The W(3)-Pd(4) bond length is 2.22 Å. In the fourth W site, W(4) is bonded in a 6-coordinate geometry to one W(1), three equivalent W(3), one Pd(1), and one Pd(3) atom. The W(4)-Pd(1) bond length is 2.82 Å. The W(4)-Pd(3) bond length is 2.95 Å. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one W(4), one Pd(2), and one Pd(3) atom. The Pd(1)-Pd(2) bond length is 0.37 Å. The Pd(1)-Pd(3) bond length is 1.19 Å. In the second Pd site, Pd(2) is bonded in a single-bond geometry to one W(1), one Pd(1), and one Pd(3) atom. The Pd(2)-Pd(3) bond length is 1.13 Å. In the third Pd site, Pd(3) is bonded in a 4-coordinate geometry to one W(1), one W(4), one Pd(1), one Pd(2), and one Pd(4) atom. The Pd(3)-Pd(4) bond length is 1.95 Å. In the fourth Pd site, Pd(4) is bonded in a 2-coordinate geometry to one W(3) and one Pd(3) atom.