data_Hf2GaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GaSe
_chemical_formula_sum   'Hf2 Ga1 Se1'
_cell_volume   79.98
_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  Hf1  1  0.93  0.93  0.76  1.0
  Hf  Hf2  1  0.0  0.0  0.97  1.0
  Ga  Ga0  1  0.0  0.0  0.68  1.0
  Se  Se3  1  0.93  0.93  0.07  1.0

data_Hf2GaSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2GaSe
_chemical_formula_sum   'Hf4 Ga2 Se2'
_cell_volume   159.96
_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  0.0  0.0  0.97  1.0
  Hf  Hf1  2  0.43  0.5  0.76  1.0
  Ga  Ga2  2  0.0  0.0  0.68  1.0
  Se  Se3  2  0.43  0.5  0.07  1.0

Hf Hf Ga Se
Hf Hf Ga Se 0 2 + + o 1 3 - - + 
HfGaHfSe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two HfGa clusters and two HfSe clusters. In each HfGa cluster, Hf(1) is bonded in a distorted single-bond geometry to one Ga(1) atom. The Hf(1)-Ga(1) bond length is 0.60 Å. Ga(1) is bonded in a single-bond geometry to one Hf(1) atom. In each HfSe cluster, Hf(2) is bonded in a single-bond geometry to one Se(1) atom. The Hf(2)-Se(1) bond length is 0.66 Å. Se(1) is bonded in a single-bond geometry to one Hf(2) atom.