data_HfSi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2P
_chemical_formula_sum   'Hf1 Si2 P1'
_cell_volume   64.48
_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  0.75  0.75  0.76  1.0
  Si  Si2  1  0.75  0.75  0.16  1.0
  Si  Si3  1  0.0  0.0  0.12  1.0
  P  P1  1  0.0  0.0  0.9  1.0

data_HfSi2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSi2P
_chemical_formula_sum   'Hf2 Si4 P2'
_cell_volume   128.97
_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
  Hf  Hf0  2  0.25  0.5  0.76  1.0
  Si  Si1  2  0.0  0.0  0.12  1.0
  Si  Si2  2  0.25  0.5  0.16  1.0
  P  P3  2  0.0  0.0  0.9  1.0

Hf Si Si P
Hf Si Si P 0 3 + + o 1 2 + + o 2 3 o o - 
HfSi2P crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a distorted single-bond geometry to two equivalent Si(1) and one P(1) atom. There is one shorter (2.14 Å) and one longer (3.15 Å) Hf(1)-Si(1) bond length. The Hf(1)-P(1) bond length is 1.47 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to two equivalent Hf(1), three equivalent Si(2), and one P(1) atom. There is one shorter (1.27 Å) and two longer (2.76 Å) Si(1)-Si(2) bond lengths. The Si(1)-P(1) bond length is 1.87 Å. In the second Si site, Si(2) is bonded in a distorted single-bond geometry to three equivalent Si(1) and one P(1) atom. The Si(2)-P(1) bond length is 1.20 Å. P(1) is bonded in a bent 120 degrees geometry to one Hf(1), one Si(1), and one Si(2) atom.