data_HfSi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   138.12
_cell_angle_beta   138.12
_cell_angle_gamma   60.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Hg
_chemical_formula_sum   'Hf1 Si2 Hg1'
_cell_volume   71.24
_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  0.0  0.0  0.7  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.95  0.0  0.35  1.0
  Hg  Hg1  1  0.0  0.95  0.35  1.0

data_HfSi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.45
_cell_angle_alpha   110.94
_cell_angle_beta   110.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Hg
_chemical_formula_sum   'Hf1 Si2 Hg1'
_cell_volume   71.24
_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  0.7  0.7  0.7  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.35  0.4  0.4  1.0
  Hg  Hg3  1  0.4  0.35  0.4  1.0

Hf Si Si Hg