data_HfReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34
_cell_length_b   9.34
_cell_length_c   9.34
_cell_angle_alpha   20.05
_cell_angle_beta   20.05
_cell_angle_gamma   20.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReHg2
_chemical_formula_sum   'Hf1 Re1 Hg2'
_cell_volume   83.72
_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  0.59  1.0
  Re  Re3  1  0.0  0.0  0.9  1.0
  Hg  Hg1  1  0.0  0.0  0.37  1.0
  Hg  Hg2  1  0.0  0.0  0.74  1.0

data_HfReHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   3.25
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   101.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfReHg2
_chemical_formula_sum   'Hf2 Re2 Hg4'
_cell_volume   167.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.41  1.0
  Re  Re1  2  -0.0  0.0  0.1  1.0
  Hg  Hg2  2  -0.0  0.0  0.63  1.0
  Hg  Hg3  2  -0.0  0.0  0.26  1.0

Hf Re Hg Hg
Hf Re Hg Hg 0 3 o o o 0 2 o o o 1 3 o o o 