data_KH3C2SN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.89
_cell_length_b   6.51
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KH3C2SN4
_chemical_formula_sum   'K4 H12 C8 S4 N16'
_cell_volume   601.85
_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  0.29  0.63  0.94  1.0
  K  K1  1  0.66  0.88  0.62  1.0
  K  K2  1  0.24  0.63  0.04  1.0
  K  K3  1  0.6  0.88  0.71  1.0
  H  H4  1  0.71  0.78  0.97  1.0
  H  H5  1  0.24  0.73  0.64  1.0
  H  H6  1  0.65  0.99  0.01  1.0
  H  H7  1  0.19  0.52  0.68  1.0
  H  H8  1  0.19  0.73  0.68  1.0
  H  H9  1  0.65  0.78  0.01  1.0
  H  H10  1  0.24  0.52  0.64  1.0
  H  H11  1  0.71  0.99  0.97  1.0
  H  H12  1  0.07  0.88  0.21  1.0
  H  H13  1  0.77  0.63  0.88  1.0
  H  H14  1  0.12  0.88  0.77  1.0
  H  H15  1  0.82  0.63  0.45  1.0
  C  C16  1  0.62  0.88  0.54  1.0
  C  C17  1  0.32  0.63  0.21  1.0
  C  C18  1  0.57  0.88  0.44  1.0
  C  C19  1  0.27  0.63  0.12  1.0
  C  C20  1  0.25  0.88  0.41  1.0
  C  C21  1  0.69  0.63  0.08  1.0
  C  C22  1  0.2  0.88  0.57  1.0
  C  C23  1  0.64  0.63  0.25  1.0
  S  S24  1  0.2  0.88  0.88  1.0
  S  S25  1  0.74  0.63  0.56  1.0
  S  S26  1  0.15  0.88  0.1  1.0
  S  S27  1  0.69  0.63  0.77  1.0
  N  N28  1  0.45  0.88  0.84  1.0
  N  N29  1  0.49  0.63  0.51  1.0
  N  N30  1  0.4  0.88  0.14  1.0
  N  N31  1  0.44  0.63  0.82  1.0
  N  N32  1  0.31  0.88  0.05  1.0
  N  N33  1  0.53  0.63  0.38  1.0
  N  N34  1  0.36  0.88  0.28  1.0
  N  N35  1  0.58  0.63  0.6  1.0
  N  N36  1  0.82  0.88  0.25  1.0
  N  N37  1  0.02  0.63  0.57  1.0
  N  N38  1  0.88  0.88  0.08  1.0
  N  N39  1  0.07  0.63  0.41  1.0
  N  N40  1  0.28  0.88  0.19  1.0
  N  N41  1  0.67  0.63  0.52  1.0
  N  N42  1  0.23  0.88  0.13  1.0
  N  N43  1  0.61  0.63  0.46  1.0

data_KH3C2SN4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.51
_cell_length_b   6.65
_cell_length_c   13.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KH3C2SN4
_chemical_formula_sum   'K4 H12 C8 S4 N16'
_cell_volume   601.85
_cell_formula_units_Z   4
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
  K  K0  2  0.37  0.62  0.84  1.0
  K  K1  2  0.37  0.71  0.79  1.0
  H  H2  2  0.27  0.36  0.74  1.0
  H  H3  2  0.27  0.32  0.79  1.0
  H  H4  2  0.37  0.12  0.38  1.0
  H  H5  2  0.37  0.55  0.32  1.0
  H  H6  2  0.48  0.32  0.79  1.0
  H  H7  2  0.48  0.36  0.74  1.0
  C  C8  2  0.37  0.75  0.25  1.0
  C  C9  2  0.37  0.79  0.82  1.0
  C  C10  2  0.37  0.88  0.88  1.0
  C  C11  2  0.37  0.92  0.19  1.0
  S  S12  2  0.37  0.23  0.3  1.0
  S  S13  2  0.37  0.44  0.24  1.0
  N  N14  2  0.37  0.05  0.08  1.0
  N  N15  2  0.37  0.08  0.62  1.0
  N  N16  2  0.37  0.13  0.17  1.0
  N  N17  2  0.37  0.18  0.05  1.0
  N  N18  2  0.37  0.19  0.22  1.0
  N  N19  2  0.37  0.25  0.57  1.0
  N  N20  2  0.37  0.28  0.14  1.0
  N  N21  2  0.37  0.49  0.99  1.0

K K K K H H H H H H H H H H H H C C C C C C C C S S S S N N N N N N N N N N N N N N N N
K K K K H H H H H H H H H H H H C C C C C C C C S S S S N N N N N N N N N N N N N N N N 0 2 o o + 1 16 o o o 1 3 o o o 2 19 o o o 4 9 o o + 4 13 o o o 4 21 o o + 4 27 o o o 5 8 o o o 5 22 o o o 6 11 o o - 7 10 o o o 8 14 o o o 8 22 o o o 8 24 o o o 9 21 o o o 12 26 o o o 13 27 o o o 14 24 o o o 15 25 o o o 16 18 o o o 17 19 o o o 20 22 o o o 20 40 o o o 21 23 o o o 23 43 o o o 24 26 o o + 25 41 o o o 25 27 o o o 26 42 o o o 28 31 o o o 29 33 o o o 30 34 o o o 32 40 o o o 35 43 o o o 36 38 o o o 37 39 o o o 40 42 o o o 41 43 o o o 