data_BaScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   55.1
_cell_angle_beta   55.1
_cell_angle_gamma   55.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScO3
_chemical_formula_sum   'Ba2 Sc2 O6'
_cell_volume   165.24
_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
  Ba  Ba0  1  0.0  0.0  0.04  1.0
  Ba  Ba1  1  0.0  0.0  0.23  1.0
  Sc  Sc8  1  0.0  0.0  0.57  1.0
  Sc  Sc9  1  0.0  0.0  0.69  1.0
  O  O2  1  0.51  0.78  0.57  1.0
  O  O3  1  0.7  0.68  0.57  1.0
  O  O4  1  0.79  0.53  0.57  1.0
  O  O5  1  0.21  0.47  0.7  1.0
  O  O6  1  0.3  0.32  0.7  1.0
  O  O7  1  0.49  0.22  0.7  1.0

data_BaScO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   6.41
_cell_angle_alpha   62.45
_cell_angle_beta   62.45
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaScO3
_chemical_formula_sum   'Ba2 Sc2 O6'
_cell_volume   165.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.41  0.09  1.0
  Sc  Sc1  2  0.0  0.06  0.44  1.0
  O  O2  2  0.22  0.06  0.73  1.0
  O  O3  2  0.32  0.06  0.82  1.0
  O  O4  2  0.47  0.06  0.76  1.0

Ba Ba Sc Sc O O O O O O
Ba Ba Sc Sc O O O O O O 0 1 o o o 2 3 o o o 4 5 o o o 5 6 o o o 7 8 o o o 8 9 o o o 
BaScO3 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a distorted T-shaped geometry to one Ba(1), one Sc(1), and one O(2) atom. The Ba(1)-Ba(1) bond length is 1.19 Å. The Ba(1)-Sc(1) bond length is 2.23 Å. The Ba(1)-O(2) bond length is 2.68 Å. Sc(1) is bonded in a 4-coordinate geometry to one Ba(1), one Sc(1), one O(1), and one O(3) atom. The Sc(1)-Sc(1) bond length is 0.77 Å. The Sc(1)-O(1) bond length is 2.51 Å. The Sc(1)-O(3) bond length is 2.65 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sc(1) and one O(2) atom. The O(1)-O(2) bond length is 1.02 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one O(1), and one O(3) atom. The O(2)-O(3) bond length is 0.78 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sc(1) and one O(2) atom.