data_Ba12Sc17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91
_cell_length_b   10.91
_cell_length_c   10.91
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba12Sc17
_chemical_formula_sum   'Ba12 Sc17'
_cell_volume   999.99
_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
  Ba  Ba0  1  0.09  0.44  0.09  1.0
  Ba  Ba1  1  0.21  0.73  0.21  1.0
  Ba  Ba2  1  0.79  0.86  0.21  1.0
  Ba  Ba3  1  0.21  0.86  0.79  1.0
  Ba  Ba4  1  0.79  0.21  0.86  1.0
  Ba  Ba5  1  0.21  0.79  0.86  1.0
  Ba  Ba6  1  0.21  0.21  0.73  1.0
  Ba  Ba7  1  0.09  0.09  0.44  1.0
  Ba  Ba8  1  0.86  0.21  0.79  1.0
  Ba  Ba9  1  0.86  0.79  0.21  1.0
  Ba  Ba10  1  0.44  0.09  0.09  1.0
  Ba  Ba11  1  0.73  0.21  0.21  1.0
  Sc  Sc12  1  0.74  0.92  0.74  1.0
  Sc  Sc13  1  0.55  0.62  0.55  1.0
  Sc  Sc14  1  0.74  0.68  0.26  1.0
  Sc  Sc15  1  0.26  0.68  0.74  1.0
  Sc  Sc16  1  0.74  0.26  0.68  1.0
  Sc  Sc17  1  0.26  0.74  0.68  1.0
  Sc  Sc18  1  0.55  0.55  0.62  1.0
  Sc  Sc19  1  0.74  0.74  0.92  1.0
  Sc  Sc20  1  0.68  0.26  0.74  1.0
  Sc  Sc21  1  0.68  0.74  0.26  1.0
  Sc  Sc22  1  0.92  0.74  0.74  1.0
  Sc  Sc23  1  0.62  0.55  0.55  1.0
  Sc  Sc24  1  0.33  0.67  0.33  1.0
  Sc  Sc25  1  0.97  0.97  0.97  1.0
  Sc  Sc26  1  0.33  0.33  0.67  1.0
  Sc  Sc27  1  0.67  0.33  0.33  1.0
  Sc  Sc28  1  0.0  0.0  0.0  1.0

data_Ba12Sc17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   17.82
_cell_length_b   17.82
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba12Sc17
_chemical_formula_sum   'Ba36 Sc51'
_cell_volume   2999.97
_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
  Ba  Ba0  18  0.17  0.42  0.62  1.0
  Ba  Ba1  9  0.02  0.51  0.72  1.0
  Ba  Ba2  9  0.22  0.44  0.87  1.0
  Sc  Sc3  18  0.03  0.48  0.23  1.0
  Sc  Sc4  9  0.04  0.02  0.58  1.0
  Sc  Sc5  9  0.11  0.06  0.8  1.0
  Sc  Sc6  9  0.22  0.44  0.11  1.0
  Sc  Sc7  3  0.0  0.0  0.0  1.0
  Sc  Sc8  3  0.0  0.0  0.97  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc
Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc 0 8 - o - 0 4 - o - 0 1 o o o 0 24 o o o 1 24 o o o 2 9 o o o 2 7 + + o 2 19 o o - 3 5 o o o 3 10 o + + 3 22 - o o 4 8 o o o 4 12 o - o 5 10 o + + 5 22 - o o 6 26 o o o 6 7 o o o 7 9 - - o 7 26 o o o 8 12 o - o 9 19 o o - 10 11 o o o 10 27 o o o 11 27 o o o 12 13 o o o 12 22 o o o 12 19 o o o 12 28 + + + 12 25 o o o 13 23 o o o 13 18 o o o 14 21 o o o 15 17 o o o 16 20 o o o 18 23 o o o 18 19 o o o 19 28 + + + 19 25 o o o 19 22 o o o 22 23 o o o 22 28 + + + 22 25 o o o 25 28 + + + 