data_Cs2HgBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28
_cell_length_b   7.81
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   107.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2HgBr4
_chemical_formula_sum   'Cs4 Hg2 Br8'
_cell_volume   606.89
_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
  Cs  Cs8  1  0.49  0.95  0.28  1.0
  Cs  Cs9  1  0.5  0.85  0.79  1.0
  Cs  Cs10  1  0.77  0.95  0.6  1.0
  Cs  Cs11  1  0.77  0.85  0.11  1.0
  Hg  Hg12  1  0.86  0.95  0.84  1.0
  Hg  Hg13  1  0.41  0.85  0.55  1.0
  Br  Br0  1  0.19  0.95  0.65  1.0
  Br  Br1  1  0.23  1.0  0.41  1.0
  Br  Br2  1  0.23  0.71  0.41  1.0
  Br  Br3  1  0.43  0.85  0.79  1.0
  Br  Br4  1  0.84  0.95  0.6  1.0
  Br  Br5  1  0.04  0.81  0.98  1.0
  Br  Br6  1  0.04  0.09  0.98  1.0
  Br  Br7  1  0.08  0.85  0.74  1.0

data_Cs2HgBr4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.81
_cell_length_b   8.28
_cell_length_c   9.86
_cell_angle_alpha   107.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cs2HgBr4
_chemical_formula_sum   'Cs4 Hg2 Br8'
_cell_volume   606.89
_cell_formula_units_Z   2
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
  Cs  Cs0  2  0.05  0.14  0.9  1.0
  Cs  Cs1  2  0.05  0.86  0.59  1.0
  Hg  Hg2  2  0.05  0.22  0.15  1.0
  Br  Br3  2  0.05  0.21  0.9  1.0
  Br  Br4  2  0.05  0.56  0.96  1.0
  Br  Br5  2  0.09  0.6  0.71  1.0
  Br  Br6  2  0.19  0.4  0.29  1.0

Cs Cs Cs Cs Hg Hg Br Br Br Br Br Br Br Br
Cs Cs Cs Cs Hg Hg Br Br Br Br Br Br Br Br 0 8 o o o 0 5 o o o 0 7 o o o 0 3 o o o 0 10 o o o 0 2 o o o 1 9 o o o 1 3 o o + 1 5 o o o 2 10 o o o 2 4 o o o 3 9 o o - 3 11 + o - 3 12 + + - 3 4 o o - 4 10 o o o 4 13 + o o 4 11 + o o 4 12 + + o 5 8 o o o 5 7 o o o 5 6 o o o 5 9 o o o 6 13 o o o 7 8 o o o 11 12 o + o 