data_LaHfSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.24
_cell_angle_alpha   105.6
_cell_angle_beta   105.6
_cell_angle_gamma   31.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfSi2
_chemical_formula_sum   'La1 Hf1 Si2'
_cell_volume   82.75
_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
  La  La1  1  0.68  0.0  0.96  1.0
  Hf  Hf0  1  0.89  0.0  0.92  1.0
  Si  Si2  1  0.52  0.0  0.09  1.0
  Si  Si3  1  0.91  0.0  0.58  1.0

data_LaHfSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.24
_cell_length_c   5.64
_cell_angle_alpha   105.6
_cell_angle_beta   105.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfSi2
_chemical_formula_sum   'La1 Hf1 Si2'
_cell_volume   82.75
_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
  La  La0  1  0.0  0.96  0.68  1.0
  Hf  Hf1  1  0.0  0.92  0.89  1.0
  Si  Si2  1  0.0  0.09  0.52  1.0
  Si  Si3  1  0.0  0.58  0.91  1.0

La Hf Si Si
La Hf Si Si 0 2 o o + 0 1 o o o 1 3 o o o 
LaHfSi2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LaHfSi2 cluster. La(1) is bonded in a bent 150 degrees geometry to one Hf(1) and one Si(1) atom. The La(1)-Hf(1) bond length is 1.27 Å. The La(1)-Si(1) bond length is 1.24 Å. Hf(1) is bonded in a bent 120 degrees geometry to one La(1) and one Si(2) atom. The Hf(1)-Si(2) bond length is 1.83 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one La(1) atom. In the second Si site, Si(2) is bonded in a single-bond geometry to one Hf(1) atom.