data_Hf3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   4.92
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Se
_chemical_formula_sum   'Hf3 Se1'
_cell_volume   83.21
_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  0.46  0.06  1.0
  Hf  Hf1  1  0.65  0.46  0.4  1.0
  Hf  Hf2  1  0.65  0.0  0.49  1.0
  Se  Se3  1  0.0  0.0  0.76  1.0

data_Hf3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.92
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Se
_chemical_formula_sum   'Hf3 Se1'
_cell_volume   83.21
_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  0.46  0.06  1.0
  Hf  Hf1  1  0.65  0.0  0.49  1.0
  Hf  Hf2  1  0.65  0.46  0.4  1.0
  Se  Se3  1  0.0  0.0  0.76  1.0

Hf Hf Hf Se
Hf3Se crystallizes in the triclinic P1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to two equivalent Hf(2) and two equivalent Se(1) atoms. There is one shorter (2.07 Å) and one longer (2.73 Å) Hf(1)-Hf(2) bond length. There is one shorter (2.74 Å) and one longer (3.08 Å) Hf(1)-Se(1) bond length. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to two equivalent Hf(1) and two equivalent Hf(3) atoms. There is one shorter (2.31 Å) and one longer (2.70 Å) Hf(2)-Hf(3) bond length. In the third Hf site, Hf(3) is bonded in a 1-coordinate geometry to two equivalent Hf(2) and one Se(1) atom. The Hf(3)-Se(1) bond length is 1.82 Å. Se(1) is bonded in a 1-coordinate geometry to one Hf(3) and two equivalent Hf(1) atoms.