data_Y5Hf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19
_cell_length_b   9.19
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Hf3
_chemical_formula_sum   'Y10 Hf6'
_cell_volume   464.58
_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
  Y  Y6  1  0.88  0.95  0.59  1.0
  Y  Y7  1  0.53  0.02  0.76  1.0
  Y  Y8  1  0.25  0.0  0.59  1.0
  Y  Y9  1  0.12  0.95  0.76  1.0
  Y  Y10  1  0.0  0.31  0.0  1.0
  Y  Y11  1  0.0  0.31  0.17  1.0
  Y  Y12  1  0.6  0.65  0.0  1.0
  Y  Y13  1  0.6  0.65  0.17  1.0
  Y  Y14  1  0.95  0.0  0.76  1.0
  Y  Y15  1  0.47  0.02  0.59  1.0
  Hf  Hf0  1  0.12  0.26  0.76  1.0
  Hf  Hf1  1  0.28  0.7  0.59  1.0
  Hf  Hf2  1  0.76  0.0  0.76  1.0
  Hf  Hf3  1  0.88  0.26  0.59  1.0
  Hf  Hf4  1  0.43  0.0  0.59  1.0
  Hf  Hf5  1  0.72  0.7  0.76  1.0

data_Y5Hf3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.35
_cell_length_b   9.19
_cell_length_c   9.19
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Hf3
_chemical_formula_sum   'Y10 Hf6'
_cell_volume   464.58
_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
  Y  Y0  1  -0.0  -0.0  0.31  1.0
  Y  Y1  1  -0.0  0.6  0.65  1.0
  Y  Y2  1  0.17  -0.0  0.31  1.0
  Y  Y3  1  0.17  0.6  0.65  1.0
  Y  Y4  1  0.59  0.25  0.0  1.0
  Y  Y5  1  0.59  0.47  0.02  1.0
  Y  Y6  1  0.59  0.88  0.95  1.0
  Y  Y7  1  0.76  0.12  0.95  1.0
  Y  Y8  1  0.76  0.53  0.02  1.0
  Y  Y9  1  0.76  0.95  0.0  1.0
  Hf  Hf10  1  0.59  0.28  0.7  1.0
  Hf  Hf11  1  0.59  0.43  0.0  1.0
  Hf  Hf12  1  0.59  0.88  0.26  1.0
  Hf  Hf13  1  0.76  0.12  0.26  1.0
  Hf  Hf14  1  0.76  0.72  0.7  1.0
  Hf  Hf15  1  0.76  0.76  0.0  1.0

Y Y Y Y Y Y Y Y Y Y Hf Hf Hf Hf Hf Hf
Y Y Y Y Y Y Y Y Y Y Hf Hf Hf Hf Hf Hf 0 8 o + o 0 12 o + o 0 13 o + o 1 14 o o o 1 9 o o o 1 11 o - o 2 3 o - o 2 14 o o o 2 11 o - o 4 5 o o o 4 10 o o - 4 13 - o - 5 13 - o o 6 7 o o o 6 15 o o - 8 10 + o o 8 12 o o o 8 13 o o o 9 14 o o o 9 11 o - o 10 13 - o o 11 14 o + o 12 13 o o o 
Y5Hf3 crystallizes in the triclinic P1 space group. There are ten inequivalent Y sites. In the first Y site, Y(1) is bonded in a 1-coordinate geometry to one Y(9), one Hf(3), one Hf(4), and one Hf(6) atom. The Y(1)-Y(9) bond length is 1.25 Å. The Y(1)-Hf(3) bond length is 1.77 Å. The Y(1)-Hf(4) bond length is 2.85 Å. The Y(1)-Hf(6) bond length is 2.25 Å. In the second Y site, Y(2) is bonded in a 2-coordinate geometry to one Y(10), one Hf(3), and one Hf(4) atom. The Y(2)-Y(10) bond length is 1.22 Å. The Y(2)-Hf(3) bond length is 2.22 Å. The Y(2)-Hf(4) bond length is 3.08 Å. In the third Y site, Y(3) is bonded in a bent 120 degrees geometry to one Y(4) and one Hf(5) atom. The Y(3)-Y(4) bond length is 1.48 Å. The Y(3)-Hf(5) bond length is 1.70 Å. In the fourth Y site, Y(4) is bonded in a distorted bent 120 degrees geometry to one Y(3) and one Y(9) atom. The Y(4)-Y(9) bond length is 1.93 Å. In the fifth Y site, Y(5) is bonded in a 2-coordinate geometry to one Y(6), one Hf(1), and one Hf(4) atom. The Y(5)-Y(6) bond length is 1.11 Å. The Y(5)-Hf(1) bond length is 2.05 Å. The Y(5)-Hf(4) bond length is 2.79 Å. In the sixth Y site, Y(6) is bonded in a 2-coordinate geometry to one Y(5) and one Hf(4) atom. The Y(6)-Hf(4) bond length is 2.79 Å. In the seventh Y site, Y(7) is bonded in a bent 150 degrees geometry to one Y(8) and one Hf(6) atom. The Y(7)-Y(8) bond length is 1.11 Å. The Y(7)-Hf(6) bond length is 1.79 Å. In the eighth Y site, Y(8) is bonded in a single-bond geometry to one Y(7) atom. In the ninth Y site, Y(9) is bonded in a 3-coordinate geometry to one Y(1), one Y(4), one Hf(1), and one Hf(3) atom. The Y(9)-Hf(1) bond length is 2.09 Å. The Y(9)-Hf(3) bond length is 1.70 Å. In the tenth Y site, Y(10) is bonded in a distorted single-bond geometry to one Y(2), one Hf(4), and one Hf(5) atom. The Y(10)-Hf(4) bond length is 3.26 Å. The Y(10)-Hf(5) bond length is 0.34 Å. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted L-shaped geometry to one Y(5), one Y(9), and one Hf(4) atom. The Hf(1)-Hf(4) bond length is 2.46 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Hf(4) and one Hf(5) atom. The Hf(2)-Hf(4) bond length is 3.92 Å. The Hf(2)-Hf(5) bond length is 2.36 Å. In the third Hf site, Hf(3) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), one Y(9), and one Hf(4) atom. The Hf(3)-Hf(4) bond length is 2.33 Å. In the fourth Hf site, Hf(4) is bonded in a 8-coordinate geometry to one Y(1), one Y(10), one Y(2), one Y(5), one Y(6), one Hf(1), one Hf(2), and one Hf(3) atom. In the fifth Hf site, Hf(5) is bonded in a distorted single-bond geometry to one Y(10), one Y(3), and one Hf(2) atom. In the sixth Hf site, Hf(6) is bonded in a 2-coordinate geometry to one Y(1) and one Y(7) atom.