data_K17Sc12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.1
_cell_length_b   12.1
_cell_length_c   12.1
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K17Sc12
_chemical_formula_sum   'K17 Sc12'
_cell_volume   1363.48
_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  K0  1  0.93  0.71  0.93  1.0
  K  K1  1  0.05  0.73  0.05  1.0
  K  K2  1  0.93  0.26  0.07  1.0
  K  K3  1  0.07  0.26  0.93  1.0
  K  K4  1  0.93  0.07  0.26  1.0
  K  K5  1  0.07  0.93  0.26  1.0
  K  K6  1  0.05  0.05  0.73  1.0
  K  K7  1  0.93  0.93  0.71  1.0
  K  K8  1  0.26  0.07  0.93  1.0
  K  K9  1  0.26  0.93  0.07  1.0
  K  K10  1  0.71  0.93  0.93  1.0
  K  K11  1  0.73  0.05  0.05  1.0
  K  K12  1  0.54  0.46  0.54  1.0
  K  K13  1  0.45  0.45  0.45  1.0
  K  K14  1  0.54  0.54  0.46  1.0
  K  K15  1  0.46  0.54  0.54  1.0
  K  K16  1  0.0  0.0  0.0  1.0
  Sc  Sc17  1  0.74  0.42  0.74  1.0
  Sc  Sc18  1  0.25  0.4  0.25  1.0
  Sc  Sc19  1  0.75  0.57  0.25  1.0
  Sc  Sc20  1  0.25  0.57  0.75  1.0
  Sc  Sc21  1  0.75  0.25  0.57  1.0
  Sc  Sc22  1  0.25  0.75  0.57  1.0
  Sc  Sc23  1  0.25  0.25  0.4  1.0
  Sc  Sc24  1  0.74  0.74  0.42  1.0
  Sc  Sc25  1  0.57  0.25  0.75  1.0
  Sc  Sc26  1  0.57  0.75  0.25  1.0
  Sc  Sc27  1  0.42  0.74  0.74  1.0
  Sc  Sc28  1  0.4  0.25  0.25  1.0

data_K17Sc12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   19.76
_cell_length_b   19.76
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K17Sc12
_chemical_formula_sum   'K51 Sc36'
_cell_volume   4090.44
_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  0.17  0.02  0.09  1.0
  K  K1  9  0.03  0.05  0.51  1.0
  K  K2  9  0.07  0.15  0.86  1.0
  K  K3  9  0.11  0.22  0.94  1.0
  K  K4  3  0.0  0.0  0.0  1.0
  K  K5  3  0.0  0.0  0.45  1.0
  Sc  Sc6  18  0.05  0.28  0.52  1.0
  Sc  Sc7  9  0.1  0.05  0.3  1.0
  Sc  Sc8  9  0.11  0.22  0.63  1.0

K K K K K K K K K K K K K K K K K Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc