data_Y2HfP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfP
_chemical_formula_sum   'Y2 Hf1 P1'
_cell_volume   92.19
_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  0.57  0.18  0.68  1.0
  Y  Y3  1  0.57  0.82  0.68  1.0
  Hf  Hf0  1  0.15  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Y2HfP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   108.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfP
_chemical_formula_sum   'Y2 Hf1 P1'
_cell_volume   92.19
_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  Y0  1  0.68  0.57  0.82  1.0
  Y  Y1  1  0.68  0.57  0.18  1.0
  Hf  Hf2  1  -0.0  0.15  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Y Y Hf P
Y Y Hf P 0 1 o - o 2 3 o o o 
Y2HfP crystallizes in the triclinic P1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to two equivalent Y(1), two equivalent Y(2), two equivalent Hf(1), and two equivalent P(1) atoms. Both Y(1)-Y(1) bond lengths are 3.35 Å. There is one shorter (1.98 Å) and one longer (3.41 Å) Y(1)-Y(2) bond length. There is one shorter (2.45 Å) and one longer (3.15 Å) Y(1)-Hf(1) bond length. There is one shorter (2.98 Å) and one longer (3.58 Å) Y(1)-P(1) bond length. In the second Y site, Y(2) is bonded in a 1-coordinate geometry to two equivalent Y(1) and one P(1) atom. The Y(2)-P(1) bond length is 2.45 Å. Hf(1) is bonded in a single-bond geometry to two equivalent Y(1) and one P(1) atom. The Hf(1)-P(1) bond length is 0.80 Å. P(1) is bonded in a distorted single-bond geometry to one Y(2), two equivalent Y(1), and one Hf(1) atom.