data_Hg2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   7.54
_cell_angle_alpha   33.44
_cell_angle_beta   33.44
_cell_angle_gamma   33.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BrCl
_chemical_formula_sum   'Hg2 Br1 Cl1'
_cell_volume   116.11
_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
  Hg  Hg2  1  0.0  0.0  0.98  1.0
  Hg  Hg3  1  0.0  0.0  0.37  1.0
  Br  Br0  1  0.0  0.0  0.67  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Hg2BrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.52
_cell_length_b   4.34
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   109.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2BrCl
_chemical_formula_sum   'Hg4 Br2 Cl2'
_cell_volume   232.22
_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
  Hg  Hg0  2  0.0  0.0  0.02  1.0
  Hg  Hg1  2  0.0  0.0  0.63  1.0
  Br  Br2  2  0.0  0.0  0.33  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Hg Hg Br Cl
Hg Hg Br Cl 0 3 o o + 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o + 