data_Hf3W5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03
_cell_length_b   8.03
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3W5
_chemical_formula_sum   'Hf6 W10'
_cell_volume   299.03
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.42  0.74  0.01  1.0
  Hf  Hf1  1  0.57  0.21  0.34  1.0
  Hf  Hf2  1  0.17  0.0  0.01  1.0
  Hf  Hf3  1  0.58  0.74  0.34  1.0
  Hf  Hf4  1  0.86  0.0  0.34  1.0
  Hf  Hf5  1  0.43  0.21  0.01  1.0
  W  W6  1  0.2  0.39  0.34  1.0
  W  W7  1  0.79  0.56  0.01  1.0
  W  W8  1  0.61  0.0  0.34  1.0
  W  W9  1  0.8  0.39  0.01  1.0
  W  W10  1  0.0  0.64  0.0  1.0
  W  W11  1  0.0  0.64  0.68  1.0
  W  W12  1  0.02  0.32  0.0  1.0
  W  W13  1  0.02  0.32  0.68  1.0
  W  W14  1  0.42  0.0  0.01  1.0
  W  W15  1  0.21  0.56  0.34  1.0

data_Hf3W5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.35
_cell_length_b   8.03
_cell_length_c   8.03
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3W5
_chemical_formula_sum   'Hf6 W10'
_cell_volume   299.03
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.01  0.17  0.0  1.0
  Hf  Hf1  1  0.01  0.42  0.74  1.0
  Hf  Hf2  1  0.01  0.43  0.21  1.0
  Hf  Hf3  1  0.34  0.57  0.21  1.0
  Hf  Hf4  1  0.34  0.58  0.74  1.0
  Hf  Hf5  1  0.34  0.86  0.0  1.0
  W  W6  1  -0.0  0.02  0.32  1.0
  W  W7  1  -0.0  0.0  0.64  1.0
  W  W8  1  0.01  0.42  0.0  1.0
  W  W9  1  0.01  0.79  0.56  1.0
  W  W10  1  0.01  0.8  0.39  1.0
  W  W11  1  0.34  0.2  0.39  1.0
  W  W12  1  0.34  0.21  0.56  1.0
  W  W13  1  0.34  0.61  0.0  1.0
  W  W14  1  0.68  0.0  0.64  1.0
  W  W15  1  0.68  0.02  0.32  1.0

Hf Hf Hf Hf Hf Hf W W W W W W W W W W
Hf3W5 crystallizes in the triclinic P1 space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted water-like geometry to one W(10) and one W(9) atom. The Hf(1)-W(10) bond length is 2.32 Å. The Hf(1)-W(9) bond length is 2.03 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one W(3) and one W(4) atom. The Hf(2)-W(3) bond length is 1.89 Å. The Hf(2)-W(4) bond length is 2.43 Å. In the third Hf site, Hf(3) is bonded in a 2-coordinate geometry to one W(5), one W(7), and one W(9) atom. The Hf(3)-W(5) bond length is 2.53 Å. The Hf(3)-W(7) bond length is 3.34 Å. The Hf(3)-W(9) bond length is 2.07 Å. In the fourth Hf site, Hf(4) is bonded in a distorted single-bond geometry to one W(10), one W(2), and one W(3) atom. The Hf(4)-W(10) bond length is 2.58 Å. The Hf(4)-W(2) bond length is 3.18 Å. The Hf(4)-W(3) bond length is 1.98 Å. In the fifth Hf site, Hf(5) is bonded in a distorted single-bond geometry to one W(3), one W(7), and one W(8) atom. The Hf(5)-W(3) bond length is 2.07 Å. The Hf(5)-W(7) bond length is 2.86 Å. The Hf(5)-W(8) bond length is 2.86 Å. In the sixth Hf site, Hf(6) is bonded in a single-bond geometry to one W(2), one W(4), and one W(9) atom. The Hf(6)-W(2) bond length is 2.84 Å. The Hf(6)-W(4) bond length is 2.58 Å. The Hf(6)-W(9) bond length is 1.68 Å. There are ten inequivalent W sites. In the first W site, W(1) is bonded in a distorted single-bond geometry to one W(10) and one W(7) atom. The W(1)-W(10) bond length is 1.33 Å. The W(1)-W(7) bond length is 2.21 Å. In the second W site, W(2) is bonded in a 4-coordinate geometry to one Hf(4), one Hf(6), one W(4), and one W(5) atom. The W(2)-W(4) bond length is 1.45 Å. The W(2)-W(5) bond length is 1.50 Å. In the third W site, W(3) is bonded in a 3-coordinate geometry to one Hf(2), one Hf(4), and one Hf(5) atom. In the fourth W site, W(4) is bonded in a 5-coordinate geometry to one Hf(2), one Hf(6), one W(2), one W(5), and one W(7) atom. The W(4)-W(5) bond length is 1.81 Å. The W(4)-W(7) bond length is 2.06 Å. In the fifth W site, W(5) is bonded in a 3-coordinate geometry to one Hf(3), one W(2), one W(4), and one W(6) atom. The W(5)-W(6) bond length is 1.73 Å. In the sixth W site, W(6) is bonded in a distorted single-bond geometry to one W(5) atom. In the seventh W site, W(7) is bonded in a 5-coordinate geometry to one Hf(3), one Hf(5), one W(1), one W(4), and one W(8) atom. The W(7)-W(8) bond length is 1.73 Å. In the eighth W site, W(8) is bonded in a 2-coordinate geometry to one Hf(5) and one W(7) atom. In the ninth W site, W(9) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(3), and one Hf(6) atom. In the tenth W site, W(10) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(4), and one W(1) atom.