data_HfSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi3
_chemical_formula_sum   'Hf2 Si6'
_cell_volume   125.97
_cell_formula_units_Z   2
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  0.0  0.16  0.21  1.0
  Hf  Hf1  1  0.74  0.58  0.64  1.0
  Si  Si2  1  0.0  0.52  0.64  1.0
  Si  Si3  1  0.42  0.98  0.64  1.0
  Si  Si4  1  0.58  0.98  0.64  1.0
  Si  Si5  1  0.74  0.22  0.21  1.0
  Si  Si6  1  0.32  0.76  0.21  1.0
  Si  Si7  1  0.16  0.76  0.21  1.0

data_HfSi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.85
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfSi3
_chemical_formula_sum   'Hf2 Si6'
_cell_volume   125.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.37  0.21  1.0
  Si  Si1  2  0.21  0.05  0.61  1.0
  Si  Si2  2  0.21  0.21  0.61  1.0
  Si  Si3  2  0.21  0.63  0.15  1.0

Hf Hf Si Si Si Si Si Si