data_BaYb2NiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.0
_cell_length_b   5.58
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYb2NiO5
_chemical_formula_sum   'Ba4 Yb8 Ni4 O20'
_cell_volume   463.3
_cell_formula_units_Z   4
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  0.23  0.4  0.93  1.0
  Ba  Ba1  1  0.77  0.19  0.48  1.0
  Ba  Ba2  1  0.23  0.4  0.44  1.0
  Ba  Ba3  1  0.77  0.19  0.98  1.0
  Yb  Yb28  1  0.92  0.19  0.17  1.0
  Yb  Yb29  1  0.42  0.4  0.8  1.0
  Yb  Yb30  1  0.58  0.19  0.26  1.0
  Yb  Yb31  1  0.08  0.4  0.72  1.0
  Yb  Yb32  1  0.92  0.19  0.2  1.0
  Yb  Yb33  1  0.42  0.4  0.66  1.0
  Yb  Yb34  1  0.58  0.19  0.11  1.0
  Yb  Yb35  1  0.08  0.4  0.74  1.0
  Ni  Ni4  1  0.88  0.19  0.06  1.0
  Ni  Ni5  1  0.12  0.4  0.51  1.0
  Ni  Ni6  1  0.88  0.19  0.4  1.0
  Ni  Ni7  1  0.12  0.4  0.86  1.0
  O  O8  1  0.75  0.91  0.28  1.0
  O  O9  1  0.75  0.46  0.28  1.0
  O  O10  1  0.28  0.19  0.85  1.0
  O  O11  1  0.8  0.08  0.86  1.0
  O  O12  1  0.8  0.71  0.86  1.0
  O  O13  1  0.2  0.87  0.4  1.0
  O  O14  1  0.2  0.5  0.4  1.0
  O  O15  1  0.72  0.4  0.4  1.0
  O  O16  1  0.25  0.12  0.74  1.0
  O  O17  1  0.25  0.67  0.74  1.0
  O  O18  1  0.75  0.91  0.18  1.0
  O  O19  1  0.75  0.46  0.18  1.0
  O  O20  1  0.28  0.19  0.52  1.0
  O  O21  1  0.8  0.08  0.51  1.0
  O  O22  1  0.8  0.71  0.51  1.0
  O  O23  1  0.2  0.87  0.05  1.0
  O  O24  1  0.2  0.5  0.05  1.0
  O  O25  1  0.72  0.4  0.06  1.0
  O  O26  1  0.25  0.12  0.63  1.0
  O  O27  1  0.25  0.67  0.63  1.0

data_BaYb2NiO5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.58
_cell_length_b   6.91
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaYb2NiO5
_chemical_formula_sum   'Ba4 Yb8 Ni4 O20'
_cell_volume   463.3
_cell_formula_units_Z   4
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  0.1  0.48  0.73  1.0
  Ba  Ba1  2  0.1  0.98  0.73  1.0
  Yb  Yb2  2  0.1  0.2  0.92  1.0
  Yb  Yb3  2  0.1  0.26  0.58  1.0
  Yb  Yb4  2  0.1  0.28  0.58  1.0
  Yb  Yb5  2  0.1  0.34  0.92  1.0
  Ni  Ni6  2  0.1  0.06  0.62  1.0
  Ni  Ni7  2  0.1  0.4  0.62  1.0
  O  O8  2  0.1  0.6  0.22  1.0
  O  O9  2  0.1  0.94  0.22  1.0
  O  O10  2  0.17  0.72  0.25  1.0
  O  O11  2  0.17  0.82  0.25  1.0
  O  O12  2  0.21  0.95  0.7  1.0
  O  O13  2  0.21  0.6  0.7  1.0
  O  O14  2  0.38  0.18  0.75  1.0
  O  O15  2  0.38  0.28  0.75  1.0
  O  O16  2  0.42  0.05  0.3  1.0
  O  O17  2  0.42  0.4  0.3  1.0

Ba Ba Ba Ba Yb Yb Yb Yb Yb Yb Yb Yb Ni Ni Ni Ni O O O O O O O O O O O O O O O O O O O O