data_Ba6(NiO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   88.16
_cell_angle_beta   88.16
_cell_angle_gamma   88.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6(NiO3)5
_chemical_formula_sum   'Ba6 Ni5 O15'
_cell_volume   358.21
_cell_formula_units_Z   1
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  0.34  0.88  0.35  1.0
  Ba  Ba1  1  0.74  0.3  0.23  1.0
  Ba  Ba2  1  0.34  0.12  0.35  1.0
  Ba  Ba3  1  0.79  0.85  0.23  1.0
  Ba  Ba4  1  0.32  0.0  0.35  1.0
  Ba  Ba5  1  0.47  0.85  0.23  1.0
  Ni  Ni6  1  0.0  0.0  0.15  1.0
  Ni  Ni7  1  0.0  0.0  0.68  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0
  Ni  Ni9  1  0.0  0.0  0.02  1.0
  Ni  Ni10  1  0.0  0.0  0.55  1.0
  O  O11  1  0.71  0.76  0.35  1.0
  O  O12  1  0.46  0.04  1.0  1.0
  O  O13  1  0.57  0.0  0.35  1.0
  O  O14  1  0.24  0.24  1.0  1.0
  O  O15  1  0.75  0.55  0.81  1.0
  O  O16  1  0.31  0.72  1.0  1.0
  O  O17  1  0.77  0.58  0.81  1.0
  O  O18  1  0.77  0.42  0.88  1.0
  O  O19  1  0.48  0.87  0.81  1.0
  O  O20  1  0.75  0.45  0.88  1.0
  O  O21  1  0.46  0.96  0.7  1.0
  O  O22  1  0.48  0.13  0.88  1.0
  O  O23  1  0.31  0.28  0.7  1.0
  O  O24  1  0.71  0.24  0.35  1.0
  O  O25  1  0.24  0.76  0.7  1.0

data_Ba6(NiO3)5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   88.16
_cell_angle_beta   88.16
_cell_angle_gamma   88.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6(NiO3)5
_chemical_formula_sum   'Ba6 Ni5 O15'
_cell_volume   358.21
_cell_formula_units_Z   1
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  0.68  0.65  1.0
  Ba  Ba1  1  0.12  0.66  0.65  1.0
  Ba  Ba2  1  0.15  0.53  0.77  1.0
  Ba  Ba3  1  0.15  0.21  0.77  1.0
  Ba  Ba4  1  0.7  0.26  0.77  1.0
  Ba  Ba5  1  0.88  0.66  0.65  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.0  0.0  0.32  1.0
  Ni  Ni8  1  0.0  0.0  0.45  1.0
  Ni  Ni9  1  0.0  0.0  0.85  1.0
  Ni  Ni10  1  0.0  0.0  0.98  1.0
  O  O11  1  0.0  0.43  0.65  1.0
  O  O12  1  0.04  0.54  0.3  1.0
  O  O13  1  0.13  0.52  0.19  1.0
  O  O14  1  0.24  0.29  0.65  1.0
  O  O15  1  0.24  0.76  0.3  1.0
  O  O16  1  0.28  0.69  0.0  1.0
  O  O17  1  0.42  0.23  0.19  1.0
  O  O18  1  0.45  0.25  0.19  1.0
  O  O19  1  0.55  0.25  0.12  1.0
  O  O20  1  0.58  0.23  0.12  1.0
  O  O21  1  0.72  0.69  0.3  1.0
  O  O22  1  0.76  0.76  0.0  1.0
  O  O23  1  0.76  0.29  0.65  1.0
  O  O24  1  0.87  0.52  0.12  1.0
  O  O25  1  0.96  0.54  0.0  1.0

Ba Ba Ba Ba Ba Ba Ni Ni Ni Ni Ni O O O O O O O O O O O O O O O