data_Sc22Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.63
_cell_length_b   11.63
_cell_length_c   11.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc22Au
_chemical_formula_sum   'Sc44 Au2'
_cell_volume   1113.35
_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  0.09  0.27  0.18  1.0
  Sc  Sc3  1  0.09  0.18  0.27  1.0
  Sc  Sc4  1  0.36  0.18  0.18  1.0
  Sc  Sc5  1  0.36  0.27  0.27  1.0
  Sc  Sc6  1  0.18  0.36  0.18  1.0
  Sc  Sc7  1  0.27  0.36  0.27  1.0
  Sc  Sc8  1  0.18  0.09  0.27  1.0
  Sc  Sc9  1  0.27  0.09  0.18  1.0
  Sc  Sc10  1  0.18  0.27  0.09  1.0
  Sc  Sc11  1  0.27  0.18  0.09  1.0
  Sc  Sc12  1  0.27  0.27  0.36  1.0
  Sc  Sc13  1  0.18  0.18  0.36  1.0
  Sc  Sc14  1  0.25  0.16  0.29  1.0
  Sc  Sc15  1  0.25  0.29  0.16  1.0
  Sc  Sc16  1  0.2  0.16  0.16  1.0
  Sc  Sc17  1  0.2  0.29  0.29  1.0
  Sc  Sc18  1  0.16  0.16  0.2  1.0
  Sc  Sc19  1  0.29  0.29  0.2  1.0
  Sc  Sc20  1  0.16  0.29  0.25  1.0
  Sc  Sc21  1  0.29  0.16  0.25  1.0
  Sc  Sc22  1  0.16  0.25  0.29  1.0
  Sc  Sc23  1  0.29  0.25  0.16  1.0
  Sc  Sc24  1  0.29  0.2  0.29  1.0
  Sc  Sc25  1  0.16  0.2  0.16  1.0
  Sc  Sc26  1  0.34  0.07  0.34  1.0
  Sc  Sc27  1  0.34  0.61  0.34  1.0
  Sc  Sc28  1  0.34  0.34  0.61  1.0
  Sc  Sc29  1  0.34  0.34  0.07  1.0
  Sc  Sc30  1  0.61  0.34  0.34  1.0
  Sc  Sc31  1  0.07  0.34  0.34  1.0
  Sc  Sc32  1  0.23  0.23  0.49  1.0
  Sc  Sc33  1  0.23  0.23  0.96  1.0
  Sc  Sc34  1  0.23  0.96  0.23  1.0
  Sc  Sc35  1  0.23  0.49  0.23  1.0
  Sc  Sc36  1  0.96  0.23  0.23  1.0
  Sc  Sc37  1  0.49  0.23  0.23  1.0
  Sc  Sc38  1  0.17  0.06  0.17  1.0
  Sc  Sc39  1  0.17  0.17  0.06  1.0
  Sc  Sc40  1  0.06  0.17  0.17  1.0
  Sc  Sc41  1  0.06  0.06  0.06  1.0
  Sc  Sc42  1  0.17  0.28  0.17  1.0
  Sc  Sc43  1  0.17  0.17  0.28  1.0
  Sc  Sc44  1  0.28  0.17  0.17  1.0
  Sc  Sc45  1  0.28  0.28  0.28  1.0
  Au  Au0  1  0.11  0.11  0.11  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0

data_Sc22Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.63
_cell_length_b   11.63
_cell_length_c   28.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc22Au
_chemical_formula_sum   'Sc132 Au6'
_cell_volume   3340.05
_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  0.08  0.02  0.77  1.0
  Sc  Sc1  18  0.09  0.0  0.82  1.0
  Sc  Sc2  9  0.01  0.03  0.83  1.0
  Sc  Sc3  9  0.03  0.06  0.7  1.0
  Sc  Sc4  9  0.04  0.08  0.79  1.0
  Sc  Sc5  9  0.06  0.12  0.76  1.0
  Sc  Sc6  9  0.06  0.03  0.74  1.0
  Sc  Sc7  9  0.08  0.04  0.87  1.0
  Sc  Sc8  9  0.09  0.18  0.69  1.0
  Sc  Sc9  9  0.09  0.18  0.57  1.0
  Sc  Sc10  9  0.18  0.09  0.86  1.0
  Sc  Sc11  9  0.18  0.09  0.75  1.0
  Sc  Sc12  3  0.0  0.0  0.72  1.0
  Sc  Sc13  3  0.0  0.0  0.94  1.0
  Au  Au14  3  0.0  0.0  0.0  1.0
  Au  Au15  3  0.0  0.0  0.89  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 Au Au