data_FeSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15
_cell_length_b   9.15
_cell_length_c   9.15
_cell_angle_alpha   19.21
_cell_angle_beta   19.21
_cell_angle_gamma   19.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiHg2
_chemical_formula_sum   'Fe1 Si1 Hg2'
_cell_volume   72.56
_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
  Fe  Fe0  1  0.0  0.0  0.47  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.6  1.0
  Hg  Hg2  1  0.0  0.0  0.35  1.0

data_FeSiHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.05
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   101.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeSiHg2
_chemical_formula_sum   'Fe2 Si2 Hg4'
_cell_volume   145.12
_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
  Fe  Fe0  2  0.0  0.0  0.53  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.0  0.0  0.4  1.0
  Hg  Hg3  2  0.0  0.0  0.65  1.0

Fe Si Hg Hg
Fe Si Hg Hg 0 3 o o o 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 