data_Hf2ReP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   136.41
_cell_angle_beta   123.74
_cell_angle_gamma   73.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReP
_chemical_formula_sum   'Hf2 Re1 P1'
_cell_volume   69.88
_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  0.86  0.0  0.95  1.0
  Hf  Hf1  1  0.0  0.36  0.04  1.0
  Re  Re3  1  0.0  0.0  1.0  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Hf2ReP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.71
_cell_length_c   5.0
_cell_angle_alpha   118.13
_cell_angle_beta   111.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReP
_chemical_formula_sum   'Hf2 Re1 P1'
_cell_volume   69.88
_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  0.95  0.1  1.0
  Hf  Hf1  1  0.64  0.69  0.69  1.0
  Re  Re2  1  0.0  1.0  1.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Hf Hf Re P 0 3 + o + 0 2 + o o 0 1 + o + 1 3 o o o 1 2 o o - 2 3 o o + 
Hf2ReP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf2ReP cluster. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Re(1) and one P(1) atom. The Hf(1)-Re(1) bond length is 0.63 Å. The Hf(1)-P(1) bond length is 0.62 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Re(1) atom. The Hf(2)-Re(1) bond length is 1.62 Å. Re(1) is bonded in a single-bond geometry to one Hf(1), one Hf(2), and one P(1) atom. The Re(1)-P(1) bond length is 0.02 Å. P(1) is bonded in a distorted water-like geometry to one Hf(1) and one Re(1) atom.