data_CrHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHgCl2
_chemical_formula_sum   'Cr1 Hg1 Cl2'
_cell_volume   88.6
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.38  0.0  0.0  1.0
  Cl  Cl0  1  0.69  0.25  0.87  1.0
  Cl  Cl1  1  0.69  0.75  0.87  1.0

data_CrHgCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.74
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CrHgCl2
_chemical_formula_sum   'Cr1 Hg1 Cl2'
_cell_volume   88.66
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.38  1.0
  Cl  Cl2  2  0.87  0.25  0.69  1.0

Cr Hg Cl Cl
Cr Hg Cl Cl 0 3 - - - 0 2 - o - 0 1 o o o 1 3 o - - 1 2 o o - 