data_Y2HfTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfTa
_chemical_formula_sum   'Y2 Hf1 Ta1'
_cell_volume   99.37
_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
  Y  Y2  1  0.58  0.58  0.3  1.0
  Y  Y3  1  0.58  0.58  0.6  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.95  1.0

data_Y2HfTa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2HfTa
_chemical_formula_sum   'Y4 Hf2 Ta2'
_cell_volume   198.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.08  0.5  0.3  1.0
  Y  Y1  2  0.08  0.5  0.6  1.0
  Hf  Hf2  2  0.0  0.0  0.0  1.0
  Ta  Ta3  2  0.0  0.0  0.95  1.0

Y Y Hf Ta
Y2HfTa crystallizes in the monoclinic Cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to one Y(2), four equivalent Y(1), and four equivalent Hf(1) atoms. The Y(1)-Y(2) bond length is 2.93 Å. All Y(1)-Y(1) bond lengths are 3.17 Å. There are a spread of Y(1)-Hf(1) bond distances ranging from 3.50-3.96 Å. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one Y(1), four equivalent Y(2), and three equivalent Ta(1) atoms. All Y(2)-Y(2) bond lengths are 3.17 Å. There is one shorter (3.95 Å) and two longer (4.16 Å) Y(2)-Ta(1) bond lengths. Hf(1) is bonded in a single-bond geometry to four equivalent Y(1) and one Ta(1) atom. The Hf(1)-Ta(1) bond length is 0.51 Å. Ta(1) is bonded in a single-bond geometry to three equivalent Y(2) and one Hf(1) atom.