data_KHgC2IN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   8.43
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   149.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgC2IN2
_chemical_formula_sum   'K2 Hg2 C4 I2 N4'
_cell_volume   348.22
_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
  K  K8  1  0.21  0.3  0.42  1.0
  K  K9  1  0.21  0.7  0.27  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0
  Hg  Hg5  1  0.0  0.0  0.85  1.0
  C  C0  1  0.21  0.86  0.49  1.0
  C  C1  1  0.21  0.86  0.35  1.0
  C  C2  1  0.21  0.14  0.34  1.0
  C  C3  1  0.21  0.14  0.2  1.0
  I  I6  1  0.21  0.15  0.42  1.0
  I  I7  1  0.21  0.85  0.27  1.0
  N  N10  1  0.21  0.98  0.82  1.0
  N  N11  1  0.21  0.98  0.03  1.0
  N  N12  1  0.21  0.02  0.66  1.0
  N  N13  1  0.21  0.02  0.87  1.0

data_KHgC2IN2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   8.43
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgC2IN2
_chemical_formula_sum   'K2 Hg2 C4 I2 N4'
_cell_volume   348.22
_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
  K  K0  1  0.3  0.5  0.27  1.0
  K  K1  1  0.7  0.91  0.42  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.85  1.0
  C  C4  1  0.14  0.35  0.35  1.0
  C  C5  1  0.14  0.35  0.49  1.0
  C  C6  1  0.86  0.06  0.2  1.0
  C  C7  1  0.86  0.06  0.34  1.0
  I  I8  1  0.15  0.36  0.27  1.0
  I  I9  1  0.85  0.05  0.42  1.0
  N  N10  1  0.02  0.23  0.03  1.0
  N  N11  1  0.02  0.23  0.82  1.0
  N  N12  1  0.98  0.19  0.66  1.0
  N  N13  1  0.98  0.19  0.87  1.0

K K Hg Hg C C C C I I N N N N
K K Hg Hg C C C C I I N N N N 0 8 o o o 1 9 o o o 2 3 o o - 3 13 o o o 4 5 o o o 5 9 o o o 6 8 o o o 6 7 o o o 10 13 o + o 10 12 o + o 11 13 o + - 