data_CaHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.08
_cell_angle_alpha   92.73
_cell_angle_beta   92.73
_cell_angle_gamma   91.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgCl2
_chemical_formula_sum   'Ca1 Hg1 Cl2'
_cell_volume   100.13
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.46  0.0  0.0  1.0
  Cl  Cl1  1  0.59  0.77  0.04  1.0
  Cl  Cl2  1  0.59  0.23  0.04  1.0

data_CaHgCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   91.37
_cell_angle_beta   92.73
_cell_angle_gamma   92.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgCl2
_chemical_formula_sum   'Ca1 Hg1 Cl2'
_cell_volume   100.13
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.46  0.0  1.0
  Cl  Cl2  1  0.04  0.59  0.23  1.0
  Cl  Cl3  1  0.04  0.59  0.77  1.0

Ca Hg Cl Cl