data_Fe2SiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   2.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SiHg
_chemical_formula_sum   'Fe2 Si1 Hg1'
_cell_volume   57.78
_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  0.36  0.07  0.38  1.0
  Fe  Fe1  1  0.36  0.93  0.38  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.72  0.0  0.0  1.0

data_Fe2SiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   109.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SiHg
_chemical_formula_sum   'Fe2 Si1 Hg1'
_cell_volume   57.78
_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  0.38  0.36  0.07  1.0
  Fe  Fe1  1  0.38  0.36  0.93  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.72  0.0  1.0

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