data_Hf2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2P3
_chemical_formula_sum   'Hf2 P3'
_cell_volume   94.6
_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  0.29  0.32  0.17  1.0
  Hf  Hf1  1  0.0  0.65  0.02  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.29  0.32  0.76  1.0
  P  P4  1  0.0  0.65  0.42  1.0

data_Hf2P3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2P3
_chemical_formula_sum   'Hf2 P3'
_cell_volume   94.6
_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  -0.0  0.65  0.02  1.0
  Hf  Hf1  1  0.29  0.32  0.17  1.0
  P  P2  1  -0.0  0.65  0.42  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  P  P4  1  0.29  0.32  0.76  1.0

Hf Hf P P P
Hf Hf P P P 0 2 o o o 0 3 o o - 1 2 o + o 1 4 o o o 2 3 o o - 
Hf2P3 crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one P(1) and two equivalent P(2) atoms. The Hf(1)-P(1) bond length is 1.68 Å. There is one shorter (2.12 Å) and one longer (3.07 Å) Hf(1)-P(2) bond length. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one P(1), one P(3), and two equivalent P(2) atoms. The Hf(2)-P(1) bond length is 1.61 Å. The Hf(2)-P(3) bond length is 2.12 Å. There is one shorter (2.79 Å) and one longer (3.10 Å) Hf(2)-P(2) bond length. There are three inequivalent P sites. In the first P site, P(1) is bonded in a bent 120 degrees geometry to one Hf(1), one Hf(2), and one P(2) atom. The P(1)-P(2) bond length is 1.89 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and one P(1) atom. In the third P site, P(3) is bonded in a distorted single-bond geometry to one Hf(2) atom.