data_Fe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Hg
_chemical_formula_sum   'Fe4 Hg2'
_cell_volume   117.58
_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  0.77  0.77  0.0  1.0
  Fe  Fe1  1  0.46  0.46  0.0  1.0
  Fe  Fe2  1  0.39  0.85  0.14  1.0
  Fe  Fe3  1  0.85  0.39  0.14  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0
  Hg  Hg5  1  0.62  0.62  0.14  1.0

data_Fe2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2Hg
_chemical_formula_sum   'Fe8 Hg4'
_cell_volume   235.16
_cell_formula_units_Z   4
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
  Fe  Fe0  4  0.12  0.27  0.14  1.0
  Fe  Fe1  2  0.27  0.5  0.0  1.0
  Fe  Fe2  2  0.46  0.0  -0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.0  1.0
  Hg  Hg4  2  0.12  0.5  0.14  1.0

Fe Fe Fe Fe Hg Hg