data_KCu2AsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   8.97
_cell_length_c   10.35
_cell_angle_alpha   90.71
_cell_angle_beta   91.33
_cell_angle_gamma   90.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2AsS3
_chemical_formula_sum   'K4 Cu8 As4 S12'
_cell_volume   588.68
_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  1.0  0.26  0.99  1.0
  K  K1  1  0.2  0.26  0.51  1.0
  K  K2  1  0.79  0.58  0.84  1.0
  K  K3  1  1.0  0.58  0.36  1.0
  Cu  Cu4  1  0.46  0.04  0.64  1.0
  Cu  Cu5  1  0.08  0.67  0.68  1.0
  Cu  Cu6  1  0.54  0.8  0.71  1.0
  Cu  Cu7  1  0.16  0.08  0.95  1.0
  Cu  Cu8  1  0.91  0.25  0.64  1.0
  Cu  Cu9  1  0.08  0.59  0.71  1.0
  Cu  Cu10  1  0.91  0.17  0.67  1.0
  Cu  Cu11  1  0.84  0.77  0.4  1.0
  As  As12  1  0.86  0.13  0.58  1.0
  As  As13  1  0.09  0.01  0.68  1.0
  As  As14  1  0.14  0.72  0.77  1.0
  As  As15  1  0.9  0.83  0.67  1.0
  S  S16  1  0.19  0.64  0.64  1.0
  S  S17  1  0.13  0.67  0.95  1.0
  S  S18  1  0.61  0.11  0.86  1.0
  S  S19  1  0.38  0.73  0.49  1.0
  S  S20  1  0.25  1.0  0.6  1.0
  S  S21  1  0.86  0.17  0.4  1.0
  S  S22  1  0.74  0.84  0.75  1.0
  S  S23  1  0.27  0.01  0.27  1.0
  S  S24  1  0.8  0.2  0.71  1.0
  S  S25  1  0.07  0.72  0.73  1.0
  S  S26  1  0.93  0.12  0.62  1.0
  S  S27  1  0.72  0.83  0.08  1.0

data_KCu2AsS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.34
_cell_length_b   8.97
_cell_length_c   10.35
_cell_angle_alpha   90.71
_cell_angle_beta   91.33
_cell_angle_gamma   90.65
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KCu2AsS3
_chemical_formula_sum   'K4 Cu8 As4 S12'
_cell_volume   588.68
_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  0.29  0.16  0.66  1.0
  K  K1  2  0.5  0.16  0.19  1.0
  Cu  Cu2  2  0.04  0.38  0.54  1.0
  Cu  Cu3  2  0.34  0.34  0.23  1.0
  Cu  Cu4  2  0.41  0.83  0.47  1.0
  Cu  Cu5  2  0.42  0.75  0.49  1.0
  As  As6  2  0.36  0.7  0.41  1.0
  As  As7  2  0.4  0.41  0.5  1.0
  S  S8  2  0.12  0.69  0.69  1.0
  S  S9  2  0.22  0.41  0.9  1.0
  S  S10  2  0.24  0.42  0.58  1.0
  S  S11  2  0.3  0.78  0.54  1.0
  S  S12  2  0.37  0.75  0.23  1.0
  S  S13  2  0.43  0.7  0.44  1.0

K K K K Cu Cu Cu Cu Cu Cu Cu Cu As As As As S S S S S S S S S S S S
K K K K Cu Cu Cu Cu Cu Cu Cu Cu As As As As S S S S S S S S S S S S 0 7 + o o 0 23 + o + 1 21 - o o 1 26 - o o 1 12 - o o 1 10 - o o 1 8 - o o 1 4 o o o 1 20 o - o 1 23 o o o 2 22 o o o 2 6 o o o 2 25 + o o 2 14 + o o 2 9 + o o 2 5 + o o 2 17 + o o 2 27 o o + 3 11 o o o 3 27 o o o 4 20 o - o 4 18 o o o 4 23 o o o 5 25 o o o 5 9 o o o 5 16 o o o 6 22 o o o 6 19 o o o 6 27 o o + 7 23 o o + 7 27 - - + 8 10 o o o 10 26 o o o 10 24 o o o 11 23 + + o 11 27 o o o 12 26 o o o 12 21 o o o 13 26 - o o 13 20 o - o 14 25 o o o 14 17 o o o 15 22 o o o 15 25 + o o 16 19 o o o 17 25 o o o 17 27 o o + 17 27 - o + 18 22 o - o 18 24 o o o 18 27 o - + 19 20 o o o 19 23 o + o 20 23 o + o 21 26 o o o 21 23 + o o 21 23 o o o 22 27 o o + 23 27 o - o 