data_FeHgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHgGe2
_chemical_formula_sum   'Fe1 Hg1 Ge2'
_cell_volume   72.1
_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  0.62  1.0
  Hg  Hg3  1  0.62  0.62  0.58  1.0
  Ge  Ge1  1  0.62  0.62  0.5  1.0
  Ge  Ge2  1  0.0  0.0  0.41  1.0

data_FeHgGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeHgGe2
_chemical_formula_sum   'Fe2 Hg2 Ge4'
_cell_volume   144.2
_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  0.62  1.0
  Hg  Hg1  2  0.12  0.5  0.58  1.0
  Ge  Ge2  2  0.0  0.0  0.41  1.0
  Ge  Ge3  2  0.12  0.5  0.5  1.0

Fe Hg Ge Ge
Fe Hg Ge Ge 0 3 o o o 1 2 o o o 