data_ZrHg2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   5.65
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   96.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Cl
_chemical_formula_sum   'Zr1 Hg2 Cl1'
_cell_volume   96.16
_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  0.73  0.0  0.57  1.0
  Hg  Hg1  1  0.68  0.82  0.79  1.0
  Hg  Hg2  1  0.09  0.82  0.34  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZrHg2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.16
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Cl
_chemical_formula_sum   'Zr1 Hg2 Cl1'
_cell_volume   96.16
_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  0.27  0.43  0.0  1.0
  Hg  Hg1  1  0.32  0.21  0.18  1.0
  Hg  Hg2  1  0.91  0.66  0.18  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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