data_K24As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.24
_cell_length_b   13.24
_cell_length_c   13.24
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K24As5
_chemical_formula_sum   'K24 As5'
_cell_volume   1787.02
_cell_formula_units_Z   1
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  K5  1  0.42  0.75  0.25  1.0
  K  K6  1  0.42  0.25  0.75  1.0
  K  K7  1  0.87  0.25  0.25  1.0
  K  K8  1  0.23  0.4  0.4  1.0
  K  K9  1  0.75  0.42  0.25  1.0
  K  K10  1  0.25  0.42  0.75  1.0
  K  K11  1  0.4  0.23  0.4  1.0
  K  K12  1  0.25  0.87  0.25  1.0
  K  K13  1  0.4  0.4  0.23  1.0
  K  K14  1  0.25  0.25  0.87  1.0
  K  K15  1  0.25  0.75  0.42  1.0
  K  K16  1  0.75  0.25  0.42  1.0
  K  K17  1  0.2  0.36  0.64  1.0
  K  K18  1  0.2  0.64  0.36  1.0
  K  K19  1  0.44  0.29  0.29  1.0
  K  K20  1  0.09  0.36  0.36  1.0
  K  K21  1  0.36  0.2  0.64  1.0
  K  K22  1  0.64  0.2  0.36  1.0
  K  K23  1  0.36  0.09  0.36  1.0
  K  K24  1  0.29  0.44  0.29  1.0
  K  K25  1  0.36  0.36  0.09  1.0
  K  K26  1  0.29  0.29  0.44  1.0
  K  K27  1  0.64  0.36  0.2  1.0
  K  K28  1  0.36  0.64  0.2  1.0
  As  As0  1  0.15  0.15  0.85  1.0
  As  As1  1  0.15  0.85  0.15  1.0
  As  As2  1  0.5  0.5  0.5  1.0
  As  As3  1  0.85  0.15  0.15  1.0
  As  As4  1  0.0  0.0  0.0  1.0

data_K24As5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   21.62
_cell_length_b   21.62
_cell_length_c   13.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K24As5
_chemical_formula_sum   'K72 As15'
_cell_volume   5361.05
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.11  0.39  0.14  1.0
  K  K1  18  0.13  0.42  0.07  1.0
  K  K2  9  0.06  0.94  0.34  1.0
  K  K3  9  0.08  0.54  0.79  1.0
  K  K4  9  0.09  0.18  0.27  1.0
  K  K5  9  0.1  0.05  0.34  1.0
  As  As6  9  0.1  0.2  0.05  1.0
  As  As7  3  0.0  0.0  0.0  1.0
  As  As8  3  0.0  0.0  0.5  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 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 As As As As As 0 23 o o o 1 16 o o o 2 27 o o o 3 15 o o o 3 19 o o o 3 21 o o o 3 26 o o o 4 22 o o o 5 12 o o o 6 18 o o o 6 14 o o o 6 21 o o o 6 26 o o o 7 25 o o o 8 20 o o o 8 14 o o o 8 19 o o o 8 26 o o o 9 24 o o o 10 13 o o o 11 17 o o o 14 26 o o o 19 26 o o o 21 26 o o o 24 28 o o + 25 28 o + o 27 28 + o o 