data_Hf2SiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2SiP
_chemical_formula_sum   'Hf2 Si1 P1'
_cell_volume   69.26
_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
  Hf  Hf0  1  0.57  0.57  0.89  1.0
  Hf  Hf1  1  0.57  0.57  0.1  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  P  P2  1  0.0  0.0  0.5  1.0

data_Hf2SiP
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   6.99
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   Hf2SiP
_chemical_formula_sum   'Hf4 Si2 P2'
_cell_volume   138.51
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  4  0.11  0.0  0.57  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  P  P2  2  0.5  0.0  0.0  1.0

Hf Hf Si P
Hf2SiP crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one Hf(2), four equivalent Si(1), and one P(1) atom. The Hf(1)-Hf(2) bond length is 1.48 Å. There are a spread of Hf(1)-Si(1) bond distances ranging from 2.05-2.67 Å. The Hf(1)-P(1) bond length is 3.35 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to one Hf(1), four equivalent Si(1), and one P(1) atom. There are a spread of Hf(2)-Si(1) bond distances ranging from 2.03-2.65 Å. The Hf(2)-P(1) bond length is 3.35 Å. Si(1) is bonded to four equivalent Hf(1) and four equivalent Hf(2) atoms to form a mixture of distorted edge and face-sharing SiHf8 hexagonal bipyramids. P(1) is bonded in a distorted water-like geometry to one Hf(1) and one Hf(2) atom.