data_KSiBiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.77
_cell_length_c   17.35
_cell_angle_alpha   90.0
_cell_angle_beta   107.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSiBiS4
_chemical_formula_sum   'K4 Si4 Bi4 S16'
_cell_volume   733.62
_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  K4  1  0.94  0.71  0.58  1.0
  K  K5  1  0.0  0.1  0.69  1.0
  K  K6  1  0.33  0.67  0.85  1.0
  K  K7  1  0.39  0.06  0.96  1.0
  Si  Si24  1  0.82  0.98  0.59  1.0
  Si  Si25  1  0.12  0.6  0.68  1.0
  Si  Si26  1  0.21  0.17  0.86  1.0
  Si  Si27  1  0.51  0.79  0.95  1.0
  Bi  Bi0  1  0.56  0.44  0.67  1.0
  Bi  Bi1  1  0.39  0.05  0.61  1.0
  Bi  Bi2  1  0.95  0.72  0.94  1.0
  Bi  Bi3  1  0.78  0.33  0.88  1.0
  S  S8  1  0.55  0.11  0.37  1.0
  S  S9  1  0.51  0.37  0.17  1.0
  S  S10  1  0.62  0.73  0.35  1.0
  S  S11  1  0.5  0.28  0.64  1.0
  S  S12  1  0.45  0.66  0.64  1.0
  S  S13  1  0.32  0.35  0.93  1.0
  S  S14  1  0.44  0.76  0.11  1.0
  S  S15  1  0.39  0.72  0.9  1.0
  S  S16  1  0.95  0.05  0.64  1.0
  S  S17  1  0.9  0.01  0.44  1.0
  S  S18  1  0.01  0.42  0.62  1.0
  S  S19  1  0.89  0.11  0.91  1.0
  S  S20  1  0.84  0.49  0.91  1.0
  S  S21  1  0.71  0.04  0.2  1.0
  S  S22  1  0.83  0.39  0.38  1.0
  S  S23  1  0.78  0.66  0.18  1.0

data_KSiBiS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.55
_cell_length_b   6.77
_cell_length_c   16.6
_cell_angle_alpha   90.0
_cell_angle_beta   94.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KSiBiS4
_chemical_formula_sum   'K4 Si4 Bi4 S16'
_cell_volume   733.62
_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  0.03  0.83  0.81  1.0
  K  K1  2  0.09  0.21  0.92  1.0
  Si  Si2  2  0.05  0.29  0.09  1.0
  Si  Si3  2  0.17  0.1  0.82  1.0
  Bi  Bi4  2  0.39  0.83  0.17  1.0
  Bi  Bi5  2  0.5  0.45  0.11  1.0
  S  S6  2  0.0  0.54  0.85  1.0
  S  S7  2  0.05  0.49  0.39  1.0
  S  S8  2  0.07  0.87  0.33  1.0
  S  S9  2  0.09  0.16  0.87  1.0
  S  S10  2  0.12  0.85  0.57  1.0
  S  S11  2  0.21  0.22  0.6  1.0
  S  S12  2  0.41  0.22  0.14  1.0
  S  S13  2  0.47  0.61  0.14  1.0

K K K K Si Si Si Si Bi Bi Bi Bi S S S S S S S S S S S S S S S S