data_FeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   13.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg
_chemical_formula_sum   'Fe3 Hg3'
_cell_volume   103.66
_cell_formula_units_Z   3
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  0.0  0.0  0.16  1.0
  Fe  Fe1  1  0.0  0.0  0.75  1.0
  Fe  Fe2  1  0.0  0.7  0.58  1.0
  Hg  Hg3  1  0.0  0.0  0.87  1.0
  Hg  Hg4  1  0.0  0.7  0.45  1.0
  Hg  Hg5  1  0.0  0.7  0.71  1.0

data_FeHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.94
_cell_length_b   5.1
_cell_length_c   13.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeHg
_chemical_formula_sum   'Fe6 Hg6'
_cell_volume   207.32
_cell_formula_units_Z   6
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  2  0.0  0.0  0.16  1.0
  Fe  Fe1  2  0.0  0.0  0.75  1.0
  Fe  Fe2  2  0.2  0.5  0.58  1.0
  Hg  Hg3  2  0.0  0.0  0.87  1.0
  Hg  Hg4  2  0.2  0.5  0.45  1.0
  Hg  Hg5  2  0.2  0.5  0.71  1.0

Fe Fe Fe Hg Hg Hg