data_FeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   49.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2
_chemical_formula_sum   'Fe2 Hg4'
_cell_volume   122.79
_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
  Fe  Fe0  1  0.71  0.33  0.05  1.0
  Fe  Fe1  1  0.71  0.67  0.02  1.0
  Hg  Hg2  1  0.0  0.52  0.05  1.0
  Hg  Hg3  1  0.42  0.52  0.05  1.0
  Hg  Hg4  1  0.0  0.48  0.02  1.0
  Hg  Hg5  1  0.42  0.48  0.02  1.0

data_FeHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.07
_cell_length_b   5.29
_cell_length_c   6.29
_cell_angle_alpha   114.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeHg2
_chemical_formula_sum   'Fe2 Hg4'
_cell_volume   122.79
_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
  Fe  Fe0  2  0.48  0.67  0.67  1.0
  Hg  Hg1  2  0.48  0.48  0.18  1.0
  Hg  Hg2  2  0.48  0.48  0.77  1.0

Fe Fe Hg Hg Hg Hg