data_Hf2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.81
_cell_length_b   10.81
_cell_length_c   10.81
_cell_angle_alpha   160.56
_cell_angle_beta   160.56
_cell_angle_gamma   27.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Hg
_chemical_formula_sum   'Hf4 Hg2'
_cell_volume   139.77
_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  0.82  0.0  0.78  1.0
  Hf  Hf1  1  0.82  0.0  0.71  1.0
  Hf  Hf2  1  0.0  0.0  0.03  1.0
  Hf  Hf3  1  0.0  0.0  0.96  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0
  Hg  Hg5  1  0.0  0.82  0.25  1.0

data_Hf2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   10.81
_cell_angle_alpha   99.72
_cell_angle_beta   99.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Hg
_chemical_formula_sum   'Hf4 Hg2'
_cell_volume   139.77
_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  0.03  0.03  0.03  1.0
  Hf  Hf1  1  0.71  0.89  0.89  1.0
  Hf  Hf2  1  0.78  0.96  0.96  1.0
  Hf  Hf3  1  0.96  0.96  0.96  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0
  Hg  Hg5  1  0.42  0.25  0.42  1.0

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