data_KHgI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.3
_cell_length_b   8.5
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgI3
_chemical_formula_sum   'K4 Hg4 I12'
_cell_volume   990.79
_cell_formula_units_Z   4
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
  K  K0  1  0.61  0.81  0.53  1.0
  K  K1  1  0.68  0.68  0.8  1.0
  K  K2  1  0.03  0.06  0.8  1.0
  K  K3  1  0.26  0.43  0.53  1.0
  Hg  Hg4  1  0.01  0.64  0.06  1.0
  Hg  Hg5  1  0.29  0.85  0.33  1.0
  Hg  Hg6  1  0.94  0.89  0.33  1.0
  Hg  Hg7  1  0.36  0.61  0.06  1.0
  I  I8  1  0.71  0.97  0.86  1.0
  I  I9  1  0.58  0.52  0.59  1.0
  I  I10  1  0.23  0.22  0.59  1.0
  I  I11  1  0.06  0.27  0.86  1.0
  I  I12  1  0.07  0.83  0.19  1.0
  I  I13  1  0.23  0.66  0.46  1.0
  I  I14  1  0.88  0.08  0.46  1.0
  I  I15  1  0.42  0.42  0.19  1.0
  I  I16  1  0.86  0.36  0.69  1.0
  I  I17  1  0.44  0.14  0.96  1.0
  I  I18  1  0.09  0.11  0.96  1.0
  I  I19  1  0.21  0.39  0.69  1.0

data_KHgI3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.5
_cell_length_b   9.3
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgI3
_chemical_formula_sum   'K4 Hg4 I12'
_cell_volume   990.79
_cell_formula_units_Z   4
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
  K  K0  1  0.19  0.39  0.47  1.0
  K  K1  1  0.32  0.32  0.2  1.0
  K  K2  1  0.57  0.74  0.47  1.0
  K  K3  1  0.94  0.97  0.2  1.0
  Hg  Hg4  1  0.11  0.06  0.67  1.0
  Hg  Hg5  1  0.15  0.71  0.67  1.0
  Hg  Hg6  1  0.36  0.99  0.94  1.0
  Hg  Hg7  1  0.39  0.64  0.94  1.0
  I  I8  1  0.03  0.29  0.14  1.0
  I  I9  1  0.17  0.93  0.81  1.0
  I  I10  1  0.34  0.77  0.54  1.0
  I  I11  1  0.48  0.42  0.41  1.0
  I  I12  1  0.58  0.58  0.81  1.0
  I  I13  1  0.61  0.79  0.31  1.0
  I  I14  1  0.64  0.14  0.31  1.0
  I  I15  1  0.73  0.94  0.14  1.0
  I  I16  1  0.78  0.77  0.41  1.0
  I  I17  1  0.86  0.56  0.04  1.0
  I  I18  1  0.89  0.91  0.04  1.0
  I  I19  1  0.92  0.12  0.54  1.0

K K K K Hg Hg Hg Hg I I I I I I I I I I I I
K K K K Hg Hg Hg Hg I I I I I I I I I I I I 0 9 o o o 1 9 o o o 1 8 o o o 1 16 o o o 2 18 o o o 2 11 o o o 2 8 - - o 2 16 - o o 3 19 o o o 3 10 o o o 3 13 o o o 3 9 o o o 4 12 o o o 5 12 o o o 5 13 o o o 6 14 o + o 6 12 + o o 7 15 o o o 8 17 o + o 9 16 o o o 10 19 o o o 11 18 o o o 11 16 - o o 11 17 o o o 14 16 o o o 15 17 o o - 16 19 + o o 17 18 o o o 