data_K6Sn3As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.88
_cell_length_b   15.01
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K6Sn3As5
_chemical_formula_sum   'K24 Sn12 As20'
_cell_volume   1813.26
_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  K20  1  0.44  0.5  0.02  1.0
  K  K21  1  0.6  0.8  0.94  1.0
  K  K22  1  0.6  0.21  0.94  1.0
  K  K23  1  0.27  0.8  0.94  1.0
  K  K24  1  0.27  0.21  0.94  1.0
  K  K25  1  0.24  0.28  0.78  1.0
  K  K26  1  0.24  0.73  0.78  1.0
  K  K27  1  0.64  0.28  0.78  1.0
  K  K28  1  0.64  0.73  0.78  1.0
  K  K29  1  0.0  0.71  0.55  1.0
  K  K30  1  0.0  0.29  0.55  1.0
  K  K31  1  0.0  0.5  0.46  1.0
  K  K32  1  0.44  0.0  0.65  1.0
  K  K33  1  0.44  0.21  0.56  1.0
  K  K34  1  0.44  0.8  0.56  1.0
  K  K35  1  0.68  0.78  0.33  1.0
  K  K36  1  0.68  0.22  0.33  1.0
  K  K37  1  0.2  0.78  0.33  1.0
  K  K38  1  0.2  0.22  0.33  1.0
  K  K39  1  0.17  0.3  0.17  1.0
  K  K40  1  0.17  0.71  0.17  1.0
  K  K41  1  0.71  0.3  0.17  1.0
  K  K42  1  0.71  0.71  0.17  1.0
  K  K43  1  0.0  0.0  0.09  1.0
  Sn  Sn44  1  0.0  0.62  0.78  1.0
  Sn  Sn45  1  0.0  0.39  0.78  1.0
  Sn  Sn46  1  0.44  0.47  0.14  1.0
  Sn  Sn47  1  0.44  0.54  0.14  1.0
  Sn  Sn48  1  0.04  0.0  0.71  1.0
  Sn  Sn49  1  0.84  0.0  0.71  1.0
  Sn  Sn50  1  0.6  0.5  0.4  1.0
  Sn  Sn51  1  0.28  0.5  0.4  1.0
  Sn  Sn52  1  0.0  0.96  0.97  1.0
  Sn  Sn53  1  0.0  0.04  0.97  1.0
  Sn  Sn54  1  0.44  0.12  0.33  1.0
  Sn  Sn55  1  0.44  0.88  0.33  1.0
  As  As0  1  0.44  0.61  0.12  1.0
  As  As1  1  0.44  0.39  0.12  1.0
  As  As2  1  0.89  0.5  0.99  1.0
  As  As3  1  0.98  0.5  0.99  1.0
  As  As4  1  0.0  0.0  0.7  1.0
  As  As5  1  0.34  0.84  0.58  1.0
  As  As6  1  0.34  0.17  0.58  1.0
  As  As7  1  0.53  0.84  0.58  1.0
  As  As8  1  0.53  0.17  0.58  1.0
  As  As9  1  0.44  0.5  0.38  1.0
  As  As10  1  0.0  0.0  0.73  1.0
  As  As11  1  0.78  0.33  0.53  1.0
  As  As12  1  0.78  0.67  0.53  1.0
  As  As13  1  0.1  0.33  0.53  1.0
  As  As14  1  0.1  0.67  0.53  1.0
  As  As15  1  0.44  0.5  0.41  1.0
  As  As16  1  0.45  0.0  0.12  1.0
  As  As17  1  0.42  0.0  0.12  1.0
  As  As18  1  0.0  0.11  0.99  1.0
  As  As19  1  0.0  0.9  0.99  1.0

data_K6Sn3As5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   10.88
_cell_length_b   15.01
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   K6Sn3As5
_chemical_formula_sum   'K24 Sn12 As20'
_cell_volume   1813.26
_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  0.0  0.29  0.55  1.0
  K  K1  2  0.17  0.29  0.17  1.0
  K  K2  2  0.2  0.22  0.33  1.0
  K  K3  2  0.24  0.28  0.78  1.0
  K  K4  2  0.27  0.2  0.94  1.0
  K  K5  2  0.44  0.21  0.56  1.0
  K  K6  2  0.6  0.2  0.94  1.0
  K  K7  2  0.64  0.28  0.78  1.0
  K  K8  2  0.68  0.22  0.33  1.0
  K  K9  2  0.71  0.29  0.17  1.0
  K  K10  1  0.0  0.0  0.09  1.0
  K  K11  1  0.0  0.5  0.46  1.0
  K  K12  1  0.44  0.0  0.65  1.0
  K  K13  1  0.44  0.5  0.02  1.0
  Sn  Sn14  2  0.0  0.04  0.97  1.0
  Sn  Sn15  2  0.0  0.38  0.78  1.0
  Sn  Sn16  2  0.44  0.12  0.33  1.0
  Sn  Sn17  2  0.44  0.46  0.14  1.0
  Sn  Sn18  1  0.04  0.0  0.71  1.0
  Sn  Sn19  1  0.28  0.5  0.4  1.0
  Sn  Sn20  1  0.6  0.5  0.4  1.0
  Sn  Sn21  1  0.84  0.0  0.71  1.0
  As  As22  2  0.0  0.11  0.99  1.0
  As  As23  2  0.1  0.33  0.53  1.0
  As  As24  2  0.34  0.17  0.58  1.0
  As  As25  2  0.44  0.39  0.12  1.0
  As  As26  2  0.53  0.17  0.58  1.0
  As  As27  2  0.78  0.33  0.53  1.0
  As  As28  1  0.0  0.0  0.7  1.0
  As  As29  1  0.0  0.0  0.73  1.0
  As  As30  1  0.42  0.0  0.12  1.0
  As  As31  1  0.44  0.5  0.38  1.0
  As  As32  1  0.44  0.5  0.41  1.0
  As  As33  1  0.45  0.0  0.12  1.0
  As  As34  1  0.89  0.5  0.99  1.0
  As  As35  1  0.98  0.5  0.99  1.0

K K K K K K K K K K K K K K K K K K K K K K K K Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn As As As As As As As As As As As As As As As As As As As As
K K K K K K K K K K K K K K K K K K K K K K K K Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn As As As As As As As As As As As As As As As As As As As As 0 26 o o o 0 27 o o o 1 8 o o o 2 7 o o o 3 6 o o o 4 5 o o o 5 25 o o o 6 24 o o o 9 50 o o o 9 11 o o o 9 24 o o o 9 48 - o o 10 49 o o o 10 11 o o o 10 25 o o o 10 47 - o o 11 47 - o o 11 48 - o o 11 49 o o o 11 31 o o o 11 50 o o o 12 41 o - o 12 42 o o o 12 43 o - o 12 14 o - o 12 44 o o o 12 13 o o o 13 42 o o o 13 44 o o o 13 34 o o o 14 41 o o o 14 43 o o o 14 35 o o o 15 22 o o o 15 35 o o o 15 48 o o o 16 21 o o o 16 34 o o o 16 47 o o o 17 20 o o o 17 35 o o o 18 19 o o o 18 34 o o o 23 32 o - - 23 33 o o - 24 39 - o o 24 38 - o o 24 25 o o o 24 50 o o o 25 39 - o o 25 38 - o o 25 49 o o o 26 37 o o o 26 27 o o o 27 36 o o o 28 40 o o o 28 46 o o o 29 40 + o o 29 46 + o o 30 45 o o o 30 51 o o o 31 45 o o o 31 51 o o o 32 55 o o o 33 54 o o o 34 53 o o o 34 42 o o o 34 52 o o o 34 44 o o o 35 41 o o o 35 53 o + o 35 43 o o o 35 52 o + o 38 39 o o o 40 46 o o o 45 51 o o o 52 53 o o o 