data_Hf2SiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   137.73
_cell_angle_beta   137.73
_cell_angle_gamma   61.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2SiAg
_chemical_formula_sum   'Hf2 Si1 Ag1'
_cell_volume   74.94
_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  0.0  0.0  0.74  1.0
  Hf  Hf2  1  0.0  0.99  0.37  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.99  0.0  0.37  1.0

data_Hf2SiAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   120.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2SiAg
_chemical_formula_sum   'Hf4 Si2 Ag2'
_cell_volume   149.89
_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  0.74  1.0
  Hf  Hf1  2  0.01  0.0  0.38  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Ag  Ag3  2  0.01  0.0  0.38  1.0

Hf Hf Si Ag
Hf Hf Si Ag 0 2 o o + 1 3 - + o 
AgHfHfSi is BCT5 structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hafnium;silver molecule and one HfSi cluster. In the HfSi cluster, Hf(1) is bonded in a distorted single-bond geometry to one Si(1) atom. The Hf(1)-Si(1) bond length is 1.42 Å. Si(1) is bonded in a distorted single-bond geometry to one Hf(1) atom.