data_HfMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMo2Se
_chemical_formula_sum   'Hf1 Mo2 Se1'
_cell_volume   71.49
_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  0.69  0.0  0.12  1.0
  Mo  Mo1  1  0.0  0.0  0.27  1.0
  Mo  Mo2  1  0.69  0.0  0.34  1.0
  Se  Se3  1  0.0  0.0  0.2  1.0

data_HfMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMo2Se
_chemical_formula_sum   'Hf1 Mo2 Se1'
_cell_volume   71.49
_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  0.69  0.0  0.12  1.0
  Mo  Mo1  1  0.0  0.0  0.27  1.0
  Mo  Mo2  1  0.69  0.0  0.34  1.0
  Se  Se3  1  0.0  0.0  0.2  1.0

Hf Mo Mo Se
Hf Mo Mo Se 0 3 + o o 1 3 o o o 1 2 - o o 
HfMo2Se crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HfMo2Se cluster. Hf(1) is bonded in a distorted single-bond geometry to one Mo(2) and one Se(1) atom. The Hf(1)-Mo(2) bond length is 1.89 Å. The Hf(1)-Se(1) bond length is 1.15 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to one Mo(2) and one Se(1) atom. The Mo(1)-Mo(2) bond length is 1.11 Å. The Mo(1)-Se(1) bond length is 0.64 Å. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Hf(1) and one Mo(1) atom. Se(1) is bonded in a distorted bent 120 degrees geometry to one Hf(1) and one Mo(1) atom.