data_ZnFeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   135.62
_cell_angle_beta   135.62
_cell_angle_gamma   64.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeHg2
_chemical_formula_sum   'Zn1 Fe1 Hg2'
_cell_volume   72.65
_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  0.01  0.25  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.01  0.0  0.25  1.0
  Hg  Hg2  1  0.0  0.0  0.5  1.0

data_ZnFeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   5.32
_cell_angle_alpha   112.19
_cell_angle_beta   112.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeHg2
_chemical_formula_sum   'Zn1 Fe1 Hg2'
_cell_volume   72.65
_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  0.76  0.01  0.76  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.5  0.0  0.5  1.0
  Hg  Hg3  1  0.75  0.0  0.76  1.0

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