data_BaYbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   58.04
_cell_angle_beta   58.04
_cell_angle_gamma   58.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYbO3
_chemical_formula_sum   'Ba2 Yb2 O6'
_cell_volume   174.72
_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  0.83  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Yb  Yb8  1  0.0  0.0  0.26  1.0
  Yb  Yb9  1  0.0  0.0  0.58  1.0
  O  O2  1  0.34  0.02  0.36  1.0
  O  O3  1  0.61  0.56  0.36  1.0
  O  O4  1  0.05  0.42  0.36  1.0
  O  O5  1  0.95  0.58  0.47  1.0
  O  O6  1  0.39  0.44  0.47  1.0
  O  O7  1  0.66  0.98  0.47  1.0

data_BaYbO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.37
_cell_angle_alpha   60.98
_cell_angle_beta   60.98
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaYbO3
_chemical_formula_sum   'Ba2 Yb2 O6'
_cell_volume   174.72
_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  0.09  0.41  1.0
  Yb  Yb1  2  0.0  0.34  0.16  1.0
  O  O2  2  0.02  0.44  0.7  1.0
  O  O3  2  0.42  0.44  0.59  1.0
  O  O4  2  0.44  0.56  0.12  1.0

Ba Ba Yb Yb O O O O O O
Ba Ba Yb Yb O O O O O O 0 1 o o + 0 3 o o o 1 2 o o o 2 9 - - o 2 3 o o o 3 4 o o o 4 6 o o o 4 9 o - o 5 8 o o o 6 7 - o o 7 9 o o o 