data_HgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   13.02
_cell_length_c   25.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgCl2
_chemical_formula_sum   'Hg2 Cl4'
_cell_volume   1364.62
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.5  0.37  0.06  1.0
  Hg  Hg1  1  1.0  0.87  0.06  1.0
  Cl  Cl2  1  0.64  0.01  0.06  1.0
  Cl  Cl3  1  0.14  0.24  0.06  1.0
  Cl  Cl4  1  0.86  0.51  0.06  1.0
  Cl  Cl5  1  0.36  0.74  0.06  1.0

Hg Hg Cl Cl Cl Cl 0 3 o o o 0 4 o o o 1 2 o + o 1 5 + o o 
data_HgCl2
_symmetry_space_group_name_H-M   Pbam
_cell_length_a   4.09
_cell_length_b   13.02
_cell_length_c   25.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   55
_chemical_formula_structural   HgCl2
_chemical_formula_sum   'Hg2 Cl4'
_cell_volume   1364.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, -y, z'
  4  'x, y, -z'
  5  'x+1/2, -y+1/2, -z'
  6  '-x+1/2, y+1/2, z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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
  Hg  Hg0  2  0.0  0.5  0.0  1.0
  Cl  Cl1  4  0.14  0.86  0.0  1.0

Hg Hg Cl Cl Cl Cl