data_Sc17C12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc17C12
_chemical_formula_sum   'Sc17 C12'
_cell_volume   409.25
_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
  Sc  Sc12  1  0.07  0.07  0.68  1.0
  Sc  Sc13  1  0.61  0.61  0.36  1.0
  Sc  Sc14  1  0.61  0.39  1.0  1.0
  Sc  Sc15  1  0.39  0.61  1.0  1.0
  Sc  Sc16  1  0.68  0.07  0.07  1.0
  Sc  Sc17  1  0.36  0.61  0.61  1.0
  Sc  Sc18  1  1.0  0.61  0.39  1.0
  Sc  Sc19  1  1.0  0.39  0.61  1.0
  Sc  Sc20  1  0.07  0.68  0.07  1.0
  Sc  Sc21  1  0.61  0.36  0.61  1.0
  Sc  Sc22  1  0.39  1.0  0.61  1.0
  Sc  Sc23  1  0.61  1.0  0.39  1.0
  Sc  Sc24  1  0.45  0.45  0.45  1.0
  Sc  Sc25  1  0.22  0.22  0.78  1.0
  Sc  Sc26  1  0.22  0.78  0.22  1.0
  Sc  Sc27  1  0.78  0.22  0.22  1.0
  Sc  Sc28  1  0.0  0.0  0.0  1.0
  C  C0  1  0.49  0.49  0.16  1.0
  C  C1  1  0.18  0.18  0.48  1.0
  C  C2  1  0.51  0.49  0.2  1.0
  C  C3  1  0.49  0.51  0.2  1.0
  C  C4  1  0.16  0.49  0.49  1.0
  C  C5  1  0.48  0.18  0.18  1.0
  C  C6  1  0.2  0.51  0.49  1.0
  C  C7  1  0.2  0.49  0.51  1.0
  C  C8  1  0.49  0.16  0.49  1.0
  C  C9  1  0.18  0.48  0.18  1.0
  C  C10  1  0.49  0.2  0.51  1.0
  C  C11  1  0.51  0.2  0.49  1.0

data_Sc17C12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.23
_cell_length_b   13.23
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc17C12
_chemical_formula_sum   'Sc51 C36'
_cell_volume   1227.74
_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
  Sc  Sc0  18  0.06  0.34  0.33  1.0
  Sc  Sc1  9  0.03  0.52  0.74  1.0
  Sc  Sc2  9  0.07  0.54  0.61  1.0
  Sc  Sc3  9  0.08  0.17  0.52  1.0
  Sc  Sc4  3  0.0  0.0  0.0  1.0
  Sc  Sc5  3  0.0  0.0  0.45  1.0
  C  C6  18  0.09  0.2  0.4  1.0
  C  C7  9  0.11  0.55  0.05  1.0
  C  C8  9  0.2  0.1  0.28  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc C C C C C C C C C C C C