data_Hf2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.74
_cell_angle_alpha   105.16
_cell_angle_beta   105.16
_cell_angle_gamma   30.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Hg
_chemical_formula_sum   'Hf4 Hg2'
_cell_volume   131.28
_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  0.43  0.0  0.87  1.0
  Hf  Hf1  1  0.9  0.0  0.61  1.0
  Hf  Hf2  1  0.41  0.0  0.77  1.0
  Hf  Hf3  1  0.92  0.0  0.72  1.0
  Hg  Hg4  1  0.55  0.0  0.52  1.0
  Hg  Hg5  1  0.78  0.0  0.97  1.0

data_Hf2Hg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.33
_cell_length_b   6.3
_cell_length_c   6.74
_cell_angle_alpha   105.16
_cell_angle_beta   90.0
_cell_angle_gamma   105.32
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf2Hg
_chemical_formula_sum   'Hf4 Hg2'
_cell_volume   131.28
_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  0.0  0.24  0.87  1.0
  Hf  Hf1  2  0.0  0.26  0.97  1.0
  Hg  Hg2  2  0.0  0.11  0.23  1.0

Hf Hf Hf Hf Hg Hg
Hf Hf Hf Hf Hg Hg 0 2 o o o 0 5 o o o 1 3 o o o 1 4 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 