data_ZrFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   2.83
_cell_angle_alpha   101.78
_cell_angle_beta   101.78
_cell_angle_gamma   113.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Hg
_chemical_formula_sum   'Zr1 Fe2 Hg1'
_cell_volume   66.43
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.91  0.2  0.31  1.0
  Fe  Fe1  1  0.91  0.8  0.31  1.0
  Hg  Hg2  1  0.88  0.0  0.0  1.0

data_ZrFe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   113.49
_cell_angle_beta   101.78
_cell_angle_gamma   101.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Hg
_chemical_formula_sum   'Zr1 Fe2 Hg1'
_cell_volume   66.43
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.31  0.91  0.2  1.0
  Fe  Fe2  1  0.31  0.91  0.8  1.0
  Hg  Hg3  1  0.0  0.88  0.0  1.0

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