data_FeSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSn2Hg
_chemical_formula_sum   'Fe1 Sn2 Hg1'
_cell_volume   82.5
_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  0.0  1.0
  Sn  Sn2  1  0.48  0.0  0.68  1.0
  Sn  Sn3  1  0.0  0.48  0.68  1.0
  Hg  Hg1  1  0.48  0.48  0.0  1.0

data_FeSn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeSn2Hg
_chemical_formula_sum   'Fe2 Sn4 Hg2'
_cell_volume   165.01
_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  0.0  1.0
  Sn  Sn1  4  0.24  0.24  0.68  1.0
  Hg  Hg2  2  0.48  0.0  0.0  1.0

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