data_Hf2GeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   138.66
_cell_angle_beta   138.66
_cell_angle_gamma   59.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GeAs
_chemical_formula_sum   'Hf2 Ge1 As1'
_cell_volume   75.35
_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  Hf2  1  0.97  0.0  0.42  1.0
  Hf  Hf3  1  0.0  0.0  0.84  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.97  0.42  1.0

data_Hf2GeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.59
_cell_angle_alpha   110.67
_cell_angle_beta   110.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GeAs
_chemical_formula_sum   'Hf2 Ge1 As1'
_cell_volume   75.35
_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  0.42  0.45  0.45  1.0
  Hf  Hf1  1  0.84  0.84  0.84  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.45  0.42  0.45  1.0

Hf Hf Ge As
Hf Hf Ge As 0 3 + - o 1 2 o o + 
HfGeHfAs is BCT5 structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one arsenic;hafnium molecule and one HfGe cluster. In the HfGe cluster, Hf(2) is bonded in a single-bond geometry to one Ge(1) atom. The Hf(2)-Ge(1) bond length is 0.89 Å. Ge(1) is bonded in a single-bond geometry to one Hf(2) atom.