data_HfSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   145.53
_cell_angle_beta   142.57
_cell_angle_gamma   51.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiHg2
_chemical_formula_sum   'Hf1 Si1 Hg2'
_cell_volume   83.99
_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  0.63  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.86  0.0  0.32  1.0
  Hg  Hg2  1  0.0  0.01  0.31  1.0

data_HfSiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.02
_cell_length_c   6.26
_cell_angle_alpha   108.71
_cell_angle_beta   107.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiHg2
_chemical_formula_sum   'Hf1 Si1 Hg2'
_cell_volume   83.99
_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  0.63  0.63  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.32  0.46  1.0
  Hg  Hg3  1  0.99  0.3  0.3  1.0

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