data_KAgTeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   16.48
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   131.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAgTeS3
_chemical_formula_sum   'K4 Ag4 Te4 S12'
_cell_volume   679.84
_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  0.27  0.94  0.46  1.0
  K  K1  1  0.35  0.54  0.01  1.0
  K  K2  1  0.23  0.7  0.77  1.0
  K  K3  1  0.39  0.78  0.69  1.0
  Ag  Ag4  1  0.43  0.48  0.33  1.0
  Ag  Ag5  1  0.19  1.0  0.13  1.0
  Ag  Ag6  1  0.07  0.24  0.9  1.0
  Ag  Ag7  1  0.55  0.24  0.56  1.0
  Te  Te8  1  0.24  0.02  0.47  1.0
  Te  Te9  1  0.38  0.46  0.99  1.0
  Te  Te10  1  0.27  0.78  0.76  1.0
  Te  Te11  1  0.35  0.7  0.7  1.0
  S  S12  1  0.94  0.96  0.5  1.0
  S  S13  1  0.68  0.52  0.97  1.0
  S  S14  1  0.56  0.72  0.73  1.0
  S  S15  1  0.06  0.76  0.73  1.0
  S  S16  1  0.52  0.07  0.56  1.0
  S  S17  1  0.1  0.41  0.9  1.0
  S  S18  1  0.98  0.83  0.67  1.0
  S  S19  1  0.64  0.65  0.79  1.0
  S  S20  1  0.27  0.65  0.9  1.0
  S  S21  1  0.35  0.83  0.57  1.0
  S  S22  1  0.23  0.89  0.34  1.0
  S  S23  1  0.39  0.59  0.13  1.0

data_KAgTeS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.38
_cell_length_b   6.49
_cell_length_c   16.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.48
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KAgTeS3
_chemical_formula_sum   'K4 Ag4 Te4 S12'
_cell_volume   679.84
_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  0.12  0.54  0.46  1.0
  K  K1  2  0.23  0.77  0.3  1.0
  Ag  Ag2  2  0.41  0.67  0.0  1.0
  Ag  Ag3  2  0.47  0.1  0.24  1.0
  Te  Te4  2  0.07  0.53  0.54  1.0
  Te  Te5  2  0.19  0.76  0.22  1.0
  S  S6  2  0.13  0.27  0.72  1.0
  S  S7  2  0.2  0.66  0.41  1.0
  S  S8  2  0.25  0.5  0.52  1.0
  S  S9  2  0.27  0.44  0.59  1.0
  S  S10  2  0.31  0.9  0.35  1.0
  S  S11  2  0.38  0.67  0.17  1.0

K K K K Ag Ag Ag Ag Te Te Te Te S S S S S S S S S S S S
K K K K Ag Ag Ag Ag Te Te Te Te S S S S S S S S S S S S 0 22 o o o 0 8 o + o 0 5 o o o 0 12 - o o 1 9 o o - 1 23 o o o 1 4 o o o 1 13 o o - 2 15 o o o 2 20 o o o 2 11 o o o 2 10 o o o 3 11 o o o 3 10 o o o 3 21 o o o 3 14 o o o 4 9 o o - 4 23 o o o 5 22 o o o 5 8 o + o 6 7 - o o 6 17 o o o 7 16 o o o 8 12 - - o 8 16 o o o 9 13 o o o 9 17 o o o 10 15 o o o 11 14 o o o 12 18 o o o 13 19 o o o 14 19 o o o 15 18 - o o 