data_Hf9FeW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf9FeW4
_chemical_formula_sum   'Hf18 Fe2 W8'
_cell_volume   551.5
_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  Hf2  1  0.0  0.03  0.5  1.0
  Hf  Hf3  1  0.29  0.0  0.5  1.0
  Hf  Hf4  1  0.71  0.0  0.5  1.0
  Hf  Hf5  1  0.34  0.62  0.11  1.0
  Hf  Hf6  1  0.71  0.45  0.11  1.0
  Hf  Hf7  1  0.97  0.45  0.11  1.0
  Hf  Hf8  1  0.29  0.0  0.72  1.0
  Hf  Hf9  1  0.71  0.0  0.72  1.0
  Hf  Hf10  1  0.0  0.03  0.72  1.0
  Hf  Hf11  1  0.34  0.48  0.73  1.0
  Hf  Hf12  1  0.63  0.52  0.73  1.0
  Hf  Hf13  1  0.05  0.52  0.73  1.0
  Hf  Hf14  1  0.37  0.07  0.34  1.0
  Hf  Hf15  1  0.63  0.07  0.34  1.0
  Hf  Hf16  1  0.0  0.9  0.34  1.0
  Hf  Hf17  1  0.63  0.52  0.95  1.0
  Hf  Hf18  1  0.05  0.52  0.95  1.0
  Hf  Hf19  1  0.34  0.48  0.95  1.0
  Fe  Fe0  1  0.0  0.01  0.11  1.0
  Fe  Fe1  1  0.34  0.51  0.34  1.0
  W  W20  1  0.0  0.0  0.0  1.0
  W  W21  1  0.46  0.84  0.11  1.0
  W  W22  1  0.22  0.84  0.11  1.0
  W  W23  1  0.34  0.83  0.11  1.0
  W  W24  1  0.0  0.0  0.23  1.0
  W  W25  1  0.0  0.69  0.34  1.0
  W  W26  1  0.12  0.67  0.34  1.0
  W  W27  1  0.88  0.67  0.34  1.0

data_Hf9FeW4
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.45
_cell_length_b   8.68
_cell_length_c   8.68
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf9FeW4
_chemical_formula_sum   'Hf18 Fe2 W8'
_cell_volume   551.5
_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  0.11  0.34  0.62  1.0
  Hf  Hf1  1  0.11  0.71  0.45  1.0
  Hf  Hf2  1  0.11  0.97  0.45  1.0
  Hf  Hf3  1  0.34  0.0  0.9  1.0
  Hf  Hf4  1  0.34  0.37  0.07  1.0
  Hf  Hf5  1  0.34  0.63  0.07  1.0
  Hf  Hf6  1  0.5  0.0  0.03  1.0
  Hf  Hf7  1  0.5  0.29  0.0  1.0
  Hf  Hf8  1  0.5  0.71  0.0  1.0
  Hf  Hf9  1  0.72  0.0  0.03  1.0
  Hf  Hf10  1  0.72  0.29  0.0  1.0
  Hf  Hf11  1  0.72  0.71  0.0  1.0
  Hf  Hf12  1  0.73  0.05  0.52  1.0
  Hf  Hf13  1  0.73  0.34  0.48  1.0
  Hf  Hf14  1  0.73  0.63  0.52  1.0
  Hf  Hf15  1  0.95  0.05  0.52  1.0
  Hf  Hf16  1  0.95  0.34  0.48  1.0
  Hf  Hf17  1  0.95  0.63  0.52  1.0
  Fe  Fe18  1  0.11  0.0  0.01  1.0
  Fe  Fe19  1  0.34  0.34  0.51  1.0
  W  W20  1  0.0  0.0  0.0  1.0
  W  W21  1  0.11  0.22  0.84  1.0
  W  W22  1  0.11  0.34  0.83  1.0
  W  W23  1  0.11  0.46  0.84  1.0
  W  W24  1  0.23  0.0  0.0  1.0
  W  W25  1  0.34  0.0  0.69  1.0
  W  W26  1  0.34  0.12  0.67  1.0
  W  W27  1  0.34  0.88  0.67  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Fe Fe W W W W W W W W
Hf9W4Fe crystallizes in the triclinic P1 space group. There are eighteen inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Hf(15), one Hf(2), one Hf(3), one Hf(9), and one W(5) atom. The Hf(1)-Hf(15) bond length is 1.84 Å. The Hf(1)-Hf(2) bond length is 2.66 Å. The Hf(1)-Hf(3) bond length is 2.36 Å. The Hf(1)-Hf(9) bond length is 1.87 Å. The Hf(1)-W(5) bond length is 2.36 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(13), one Hf(7), and one W(7) atom. The Hf(2)-Hf(13) bond length is 1.53 Å. The Hf(2)-Hf(7) bond length is 1.87 Å. The Hf(2)-W(7) bond length is 2.82 Å. In the third Hf site, Hf(3) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(14), and one Hf(8) atom. The Hf(3)-Hf(14) bond length is 1.79 Å. The Hf(3)-Hf(8) bond length is 1.87 Å. In the fourth Hf site, Hf(4) is bonded in a 3-coordinate geometry to one Hf(18), one W(2), one W(4), and one Fe(2) atom. The Hf(4)-Hf(18) bond length is 1.84 Å. The Hf(4)-W(2) bond length is 1.67 Å. The Hf(4)-W(4) bond length is 1.81 Å. The Hf(4)-Fe(2) bond length is 2.15 Å. In the fifth Hf site, Hf(5) is bonded in a 3-coordinate geometry to one Hf(16), one Hf(6), and one W(8) atom. The Hf(5)-Hf(16) bond length is 1.79 Å. The Hf(5)-Hf(6) bond length is 2.29 Å. The Hf(5)-W(8) bond length is 2.60 Å. In the sixth Hf site, Hf(6) is bonded in a 2-coordinate geometry to one Hf(17), one Hf(5), and one W(7) atom. The Hf(6)-Hf(17) bond length is 1.53 Å. The Hf(6)-W(7) bond length is 2.57 Å. In the seventh Hf site, Hf(7) is bonded in a 1-coordinate geometry to one Hf(2) atom. In the eighth Hf site, Hf(8) is bonded in a 3-coordinate geometry to one Hf(3), one Hf(9), and one W(2) atom. The Hf(8)-Hf(9) bond length is 2.36 Å. The Hf(8)-W(2) bond length is 3.80 Å. In the ninth Hf site, Hf(9) is bonded in a 1-coordinate geometry to one Hf(1), one Hf(8), and one W(1) atom. The Hf(9)-W(1) bond length is 2.36 Å. In the tenth Hf site, Hf(10) is bonded in a 4-coordinate geometry to one Hf(11), one Hf(12), one Hf(18), and one Fe(2) atom. The Hf(10)-Hf(11) bond length is 2.36 Å. The Hf(10)-Hf(12) bond length is 2.66 Å. The Hf(10)-Hf(18) bond length is 1.87 Å. The Hf(10)-Fe(2) bond length is 3.30 Å. In the eleventh Hf site, Hf(11) is bonded in a 3-coordinate geometry to one Hf(10), one Hf(16), and one W(8) atom. The Hf(11)-Hf(16) bond length is 1.87 Å. The Hf(11)-W(8) bond length is 3.80 Å. In the twelfth Hf site, Hf(12) is bonded in a 3-coordinate geometry to one Hf(10), one Hf(17), and one W(7) atom. The Hf(12)-Hf(17) bond length is 1.87 Å. The Hf(12)-W(7) bond length is 3.50 Å. In the thirteenth Hf site, Hf(13) is bonded in a 2-coordinate geometry to one Hf(14), one Hf(2), and one W(3) atom. The Hf(13)-Hf(14) bond length is 2.29 Å. The Hf(13)-W(3) bond length is 2.57 Å. In the fourteenth Hf site, Hf(14) is bonded in a 3-coordinate geometry to one Hf(13), one Hf(3), and one W(2) atom. The Hf(14)-W(2) bond length is 2.60 Å. In the fifteenth Hf site, Hf(15) is bonded in a 1-coordinate geometry to one Hf(1), one W(5), one W(6), and one W(8) atom. The Hf(15)-W(5) bond length is 1.31 Å. The Hf(15)-W(6) bond length is 1.81 Å. The Hf(15)-W(8) bond length is 1.67 Å. In the sixteenth Hf site, Hf(16) is bonded in a 4-coordinate geometry to one Hf(11), one Hf(18), one Hf(5), and one W(1) atom. The Hf(16)-Hf(18) bond length is 2.36 Å. The Hf(16)-W(1) bond length is 3.83 Å. In the seventeenth Hf site, Hf(17) is bonded in a 3-coordinate geometry to one Hf(12), one Hf(18), one Hf(6), and one W(3) atom. The Hf(17)-Hf(18) bond length is 2.66 Å. The Hf(17)-W(3) bond length is 2.82 Å. In the eighteenth Hf site, Hf(18) is bonded in a 5-coordinate geometry to one Hf(10), one Hf(16), one Hf(17), one Hf(4), and one W(1) atom. The Hf(18)-W(1) bond length is 3.76 Å. There are eight inequivalent W sites. In the first W site, W(1) is bonded in a 2-coordinate geometry to one Hf(16), one Hf(18), one Hf(9), and one Fe(1) atom. The W(1)-Fe(1) bond length is 0.96 Å. In the second W site, W(2) is bonded in a 3-coordinate geometry to one Hf(14), one Hf(4), one Hf(8), and one W(4) atom. The W(2)-W(4) bond length is 1.00 Å. In the third W site, W(3) is bonded in a 1-coordinate geometry to one Hf(13), one Hf(17), and one W(4) atom. The W(3)-W(4) bond length is 1.11 Å. In the fourth W site, W(4) is bonded in a 3-coordinate geometry to one Hf(4), one W(2), and one W(3) atom. In the fifth W site, W(5) is bonded in a bent 150 degrees geometry to one Hf(1), one Hf(15), and one Fe(1) atom. The W(5)-Fe(1) bond length is 0.96 Å. In the sixth W site, W(6) is bonded in a 3-coordinate geometry to one Hf(15), one W(7), and one W(8) atom. The W(6)-W(7) bond length is 1.11 Å. The W(6)-W(8) bond length is 1.00 Å. In the seventh W site, W(7) is bonded in a 1-coordinate geometry to one Hf(12), one Hf(2), one Hf(6), and one W(6) atom. In the eighth W site, W(8) is bonded in a 3-coordinate geometry to one Hf(11), one Hf(15), one Hf(5), and one W(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to one W(1) and one W(5) atom. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Hf(10) and one Hf(4) atom.