data_Hg2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.15
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BrCl
_chemical_formula_sum   'Hg2 Br1 Cl1'
_cell_volume   120.9
_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  0.81  0.08  0.26  1.0
  Hg  Hg3  1  0.61  0.08  0.3  1.0
  Br  Br0  1  0.21  0.0  0.28  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Hg2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.43
_cell_length_c   6.57
_cell_angle_alpha   90.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BrCl
_chemical_formula_sum   'Hg2 Br1 Cl1'
_cell_volume   120.9
_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  Hg0  1  0.92  0.19  0.74  1.0
  Hg  Hg1  1  0.92  0.39  0.7  1.0
  Br  Br2  1  0.0  0.79  0.72  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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