data_Ba2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91
_cell_length_b   10.91
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Sc
_chemical_formula_sum   'Ba6 Sc3'
_cell_volume   399.59
_cell_formula_units_Z   3
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  0.37  0.0  0.94  1.0
  Ba  Ba1  1  0.32  0.92  0.94  1.0
  Ba  Ba2  1  0.77  0.53  0.94  1.0
  Ba  Ba3  1  0.01  0.0  0.0  1.0
  Ba  Ba4  1  0.5  0.07  0.0  1.0
  Ba  Ba5  1  0.95  0.38  0.0  1.0
  Sc  Sc6  1  0.0  0.3  0.94  1.0
  Sc  Sc7  1  0.45  0.15  0.94  1.0
  Sc  Sc8  1  0.0  0.0  0.0  1.0

data_Ba2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   10.91
_cell_length_c   10.91
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Sc
_chemical_formula_sum   'Ba6 Sc3'
_cell_volume   399.59
_cell_formula_units_Z   3
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  0.0  0.01  0.0  1.0
  Ba  Ba1  1  0.0  0.95  0.38  1.0
  Ba  Ba2  1  0.0  0.5  0.07  1.0
  Ba  Ba3  1  0.94  0.32  0.92  1.0
  Ba  Ba4  1  0.94  0.37  0.0  1.0
  Ba  Ba5  1  0.94  0.77  0.53  1.0
  Sc  Sc6  1  0.0  0.0  0.0  1.0
  Sc  Sc7  1  0.94  -0.0  0.3  1.0
  Sc  Sc8  1  0.94  0.45  0.15  1.0

Ba Ba Ba Ba Ba Ba Sc Sc Sc
Ba Ba Ba Ba Ba Ba Sc Sc Sc 0 1 o - o 0 4 o o + 0 7 o o o 2 7 o o o 2 5 o o + 2 2 o o + 3 8 o o o 4 7 o o - 5 6 + o - 