data_Sc22Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.57
_cell_length_b   11.57
_cell_length_c   11.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc22Pt
_chemical_formula_sum   'Sc44 Pt2'
_cell_volume   1095.83
_cell_formula_units_Z   2
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
  Sc  Sc2  1  0.07  0.23  0.14  1.0
  Sc  Sc3  1  0.07  0.14  0.23  1.0
  Sc  Sc4  1  0.3  0.14  0.14  1.0
  Sc  Sc5  1  0.3  0.23  0.23  1.0
  Sc  Sc6  1  0.14  0.3  0.14  1.0
  Sc  Sc7  1  0.23  0.3  0.23  1.0
  Sc  Sc8  1  0.14  0.07  0.23  1.0
  Sc  Sc9  1  0.23  0.07  0.14  1.0
  Sc  Sc10  1  0.14  0.23  0.07  1.0
  Sc  Sc11  1  0.23  0.14  0.07  1.0
  Sc  Sc12  1  0.23  0.23  0.3  1.0
  Sc  Sc13  1  0.14  0.14  0.3  1.0
  Sc  Sc14  1  0.2  0.14  0.23  1.0
  Sc  Sc15  1  0.2  0.23  0.14  1.0
  Sc  Sc16  1  0.16  0.14  0.14  1.0
  Sc  Sc17  1  0.16  0.23  0.23  1.0
  Sc  Sc18  1  0.14  0.14  0.16  1.0
  Sc  Sc19  1  0.23  0.23  0.16  1.0
  Sc  Sc20  1  0.14  0.23  0.2  1.0
  Sc  Sc21  1  0.23  0.14  0.2  1.0
  Sc  Sc22  1  0.14  0.2  0.23  1.0
  Sc  Sc23  1  0.23  0.2  0.14  1.0
  Sc  Sc24  1  0.23  0.16  0.23  1.0
  Sc  Sc25  1  0.14  0.16  0.14  1.0
  Sc  Sc26  1  0.27  0.02  0.27  1.0
  Sc  Sc27  1  0.27  0.53  0.27  1.0
  Sc  Sc28  1  0.27  0.27  0.53  1.0
  Sc  Sc29  1  0.27  0.27  0.02  1.0
  Sc  Sc30  1  0.53  0.27  0.27  1.0
  Sc  Sc31  1  0.02  0.27  0.27  1.0
  Sc  Sc32  1  0.18  0.18  0.44  1.0
  Sc  Sc33  1  0.18  0.18  0.93  1.0
  Sc  Sc34  1  0.18  0.93  0.18  1.0
  Sc  Sc35  1  0.18  0.44  0.18  1.0
  Sc  Sc36  1  0.93  0.18  0.18  1.0
  Sc  Sc37  1  0.44  0.18  0.18  1.0
  Sc  Sc38  1  0.14  0.05  0.14  1.0
  Sc  Sc39  1  0.14  0.14  0.05  1.0
  Sc  Sc40  1  0.05  0.14  0.14  1.0
  Sc  Sc41  1  0.05  0.05  0.05  1.0
  Sc  Sc42  1  0.14  0.23  0.14  1.0
  Sc  Sc43  1  0.14  0.14  0.23  1.0
  Sc  Sc44  1  0.23  0.14  0.14  1.0
  Sc  Sc45  1  0.23  0.23  0.23  1.0
  Pt  Pt0  1  0.09  0.09  0.09  1.0
  Pt  Pt1  1  0.0  0.0  0.0  1.0

data_Sc22Pt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.57
_cell_length_b   11.57
_cell_length_c   28.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc22Pt
_chemical_formula_sum   'Sc132 Pt6'
_cell_volume   3287.49
_cell_formula_units_Z   6
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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sc  Sc0  18  0.01  0.08  0.85  1.0
  Sc  Sc1  18  0.05  0.01  0.81  1.0
  Sc  Sc2  9  0.01  0.02  0.86  1.0
  Sc  Sc3  9  0.02  0.05  0.75  1.0
  Sc  Sc4  9  0.03  0.06  0.83  1.0
  Sc  Sc5  9  0.05  0.02  0.79  1.0
  Sc  Sc6  9  0.05  0.1  0.81  1.0
  Sc  Sc7  9  0.06  0.03  0.89  1.0
  Sc  Sc8  9  0.09  0.17  0.64  1.0
  Sc  Sc9  9  0.09  0.17  0.73  1.0
  Sc  Sc10  9  0.17  0.09  0.9  1.0
  Sc  Sc11  9  0.17  0.09  0.81  1.0
  Sc  Sc12  3  0.0  0.0  0.77  1.0
  Sc  Sc13  3  0.0  0.0  0.95  1.0
  Pt  Pt14  3  0.0  0.0  0.0  1.0
  Pt  Pt15  3  0.0  0.0  0.91  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Pt Pt
Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Pt Pt 0 23 o o o 0 8 o o o 0 40 o o o 1 16 o o o 1 41 o o o 1 6 o o o 2 42 o o o 2 19 o o o 2 21 o o o 3 43 o o o 3 10 o o o 3 5 o o o 3 35 o o o 4 40 o o o 4 18 o o o 4 13 o o o 5 43 o o o 5 10 o o o 5 33 o o o 6 16 o o o 6 41 o o o 7 14 o o o 7 9 o o o 7 42 o o o 8 23 o o o 8 40 o o o 9 14 o o o 9 42 o o o 10 43 o o o 10 30 o o o 11 41 o o o 11 12 o o o 11 20 o o o 12 19 o o o 12 22 o o o 12 24 o o o 12 41 o o o 13 21 o o o 13 17 o o o 13 27 o o o 13 40 o o o 14 23 o o o 14 16 o o o 14 42 o o o 15 20 o o o 15 18 o o o 15 29 o o o 15 43 o o o 16 23 o o o 16 41 o o o 17 21 o o o 17 27 o o o 17 43 o o o 18 20 o o o 18 29 o o o 18 40 o o o 19 22 o o o 19 24 o o o 19 42 o o o 20 29 o o o 20 41 o o o 21 27 o o o 21 42 o o o 22 24 o o o 22 43 o o o 23 40 o o o 25 33 o o o 25 26 o o o 25 28 o o o 26 30 o o o 26 28 o o o 28 35 o o o 31 37 o o + 32 36 o + o 34 38 + o o 36 44 o o o 37 44 o o o 38 44 o o o 39 45 o o o 39 44 o o o 