data_ReHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgCl2
_chemical_formula_sum   'Re1 Hg1 Cl2'
_cell_volume   90.55
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.65  0.65  0.0  1.0
  Cl  Cl0  1  0.0  0.65  0.61  1.0
  Cl  Cl1  1  0.65  0.0  0.61  1.0

data_ReHgCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReHgCl2
_chemical_formula_sum   'Re2 Hg2 Cl4'
_cell_volume   181.09
_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+1/2, y+1/2, z'
  4  '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
  Re  Re0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.15  0.5  0.0  1.0
  Cl  Cl2  4  0.33  0.33  0.61  1.0

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