data_ZnFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   3.94
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   92.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2Hg
_chemical_formula_sum   'Zn1 Fe2 Hg1'
_cell_volume   59.45
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.27  0.97  0.21  1.0
  Fe  Fe1  1  0.24  0.97  0.3  1.0
  Hg  Hg2  1  0.88  0.0  0.75  1.0

data_ZnFe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   3.94
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   92.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2Hg
_chemical_formula_sum   'Zn1 Fe2 Hg1'
_cell_volume   59.45
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.24  0.97  0.3  1.0
  Fe  Fe2  1  0.27  0.97  0.21  1.0
  Hg  Hg3  1  0.88  0.0  0.75  1.0

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