data_HfFeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   131.94
_cell_angle_beta   131.94
_cell_angle_gamma   70.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeHg2
_chemical_formula_sum   'Hf1 Fe1 Hg2'
_cell_volume   72.83
_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  Hf1  1  0.09  0.0  0.09  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.19  1.0
  Hg  Hg3  1  0.0  0.09  0.09  1.0

data_HfFeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.12
_cell_angle_alpha   114.03
_cell_angle_beta   114.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeHg2
_chemical_formula_sum   'Hf1 Fe1 Hg2'
_cell_volume   72.83
_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  0.91  0.0  0.99  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.81  0.0  0.81  1.0
  Hg  Hg3  1  0.99  0.09  0.99  1.0

Hf Fe Hg Hg