data_HfSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.9
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiHg2
_chemical_formula_sum   'Hf1 Si1 Hg2'
_cell_volume   84.92
_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  0.63  0.95  0.71  1.0
  Si  Si3  1  0.0  0.0  0.7  1.0
  Hg  Hg1  1  0.0  0.0  0.56  1.0
  Hg  Hg2  1  0.63  0.95  0.68  1.0

data_HfSiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.9
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiHg2
_chemical_formula_sum   'Hf1 Si1 Hg2'
_cell_volume   84.92
_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  0.63  0.95  0.71  1.0
  Si  Si1  1  0.0  0.0  0.7  1.0
  Hg  Hg2  1  0.0  0.0  0.56  1.0
  Hg  Hg3  1  0.63  0.95  0.68  1.0

Hf Si Hg Hg
Hf Si Hg Hg 0 3 o o o 1 2 o o o 