data_Ba2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.89
_cell_length_b   11.89
_cell_length_c   11.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Sc
_chemical_formula_sum   'Ba16 Sc8'
_cell_volume   1190.04
_cell_formula_units_Z   8
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  0.31  0.1  0.31  1.0
  Ba  Ba1  1  0.1  0.1  0.1  1.0
  Ba  Ba2  1  0.1  0.31  0.31  1.0
  Ba  Ba3  1  0.31  0.31  0.1  1.0
  Ba  Ba4  1  0.62  0.85  0.62  1.0
  Ba  Ba5  1  0.62  0.62  0.38  1.0
  Ba  Ba6  1  0.85  0.62  0.62  1.0
  Ba  Ba7  1  0.38  0.62  0.62  1.0
  Ba  Ba8  1  0.62  0.62  0.85  1.0
  Ba  Ba9  1  0.62  0.38  0.62  1.0
  Ba  Ba10  1  0.41  0.18  0.41  1.0
  Ba  Ba11  1  0.41  0.41  0.65  1.0
  Ba  Ba12  1  0.18  0.41  0.41  1.0
  Ba  Ba13  1  0.65  0.41  0.41  1.0
  Ba  Ba14  1  0.41  0.41  0.18  1.0
  Ba  Ba15  1  0.41  0.65  0.41  1.0
  Sc  Sc16  1  0.08  0.08  0.33  1.0
  Sc  Sc17  1  0.33  0.08  0.08  1.0
  Sc  Sc18  1  0.33  0.33  0.33  1.0
  Sc  Sc19  1  0.08  0.33  0.08  1.0
  Sc  Sc20  1  0.53  0.53  0.7  1.0
  Sc  Sc21  1  0.7  0.53  0.53  1.0
  Sc  Sc22  1  0.7  0.7  0.7  1.0
  Sc  Sc23  1  0.53  0.7  0.53  1.0

data_Ba2Sc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.89
_cell_length_b   11.89
_cell_length_c   29.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2Sc
_chemical_formula_sum   'Ba48 Sc24'
_cell_volume   3570.11
_cell_formula_units_Z   24
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
  Ba  Ba0  9  0.08  0.16  0.51  1.0
  Ba  Ba1  9  0.08  0.16  0.31  1.0
  Ba  Ba2  9  0.14  0.07  0.76  1.0
  Ba  Ba3  9  0.16  0.08  0.46  1.0
  Ba  Ba4  9  0.16  0.08  0.67  1.0
  Ba  Ba5  3  0.0  0.0  0.9  1.0
  Sc  Sc6  9  0.06  0.11  0.41  1.0
  Sc  Sc7  9  0.08  0.16  0.84  1.0
  Sc  Sc8  3  0.0  0.0  0.3  1.0
  Sc  Sc9  3  0.0  0.0  0.67  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Sc Sc Sc Sc Sc Sc Sc Sc
Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Sc Sc Sc Sc Sc Sc Sc Sc 0 16 o o o 0 2 o o o 0 17 o o o 0 3 o o o 0 18 o o o 0 10 o o o 1 16 o o o 1 17 o o o 1 19 o o o 2 16 o o o 2 19 o o o 2 3 o o o 2 18 o o o 2 12 o o o 3 17 o o o 3 19 o o o 3 18 o o o 3 14 o o o 4 22 o o o 5 13 o o o 5 15 o o o 5 23 o o o 5 21 o o o 6 22 o o o 7 11 o o o 7 20 o o o 7 15 o o o 7 23 o o o 8 22 o o o 9 11 o o o 9 20 o o o 9 13 o o o 9 21 o o o 10 18 o o o 12 18 o o o 14 18 o o o 16 19 o o o 16 17 o o o 17 19 o o o 20 23 o o o 20 21 o o o 21 23 o o o 