data_Ba2Ti4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   9.75
_cell_angle_alpha   98.45
_cell_angle_beta   98.45
_cell_angle_gamma   30.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ti4O13
_chemical_formula_sum   'Ba2 Ti4 O13'
_cell_volume   275.74
_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  0.28  0.0  0.34  1.0
  Ba  Ba1  1  0.83  0.0  0.3  1.0
  Ti  Ti2  1  0.37  0.0  0.5  1.0
  Ti  Ti3  1  0.74  0.0  0.14  1.0
  Ti  Ti4  1  0.27  0.0  0.52  1.0
  Ti  Ti5  1  0.83  0.0  0.12  1.0
  O  O6  1  0.31  0.0  0.03  1.0
  O  O7  1  0.79  0.0  0.6  1.0
  O  O8  1  0.85  0.0  0.04  1.0
  O  O9  1  0.25  0.0  0.6  1.0
  O  O10  1  0.22  0.0  0.62  1.0
  O  O11  1  0.88  0.0  0.02  1.0
  O  O12  1  0.58  0.0  0.86  1.0
  O  O13  1  0.52  0.0  0.78  1.0
  O  O14  1  0.02  0.0  0.24  1.0
  O  O15  1  0.09  0.0  0.4  1.0
  O  O16  1  0.46  0.0  0.35  1.0
  O  O17  1  0.65  0.0  0.28  1.0
  O  O18  1  0.0  0.0  0.0  1.0

data_Ba2Ti4O13
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   7.55
_cell_length_c   9.75
_cell_angle_alpha   98.45
_cell_angle_beta   90.0
_cell_angle_gamma   105.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ti4O13
_chemical_formula_sum   'Ba2 Ti4 O13'
_cell_volume   275.74
_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  0.17  0.7  1.0
  Ba  Ba1  1  0.0  0.72  0.66  1.0
  Ti  Ti2  1  0.0  0.17  0.88  1.0
  Ti  Ti3  1  0.0  0.26  0.86  1.0
  Ti  Ti4  1  0.0  0.63  0.5  1.0
  Ti  Ti5  1  0.0  0.73  0.48  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.0  0.12  0.98  1.0
  O  O8  1  0.0  0.15  0.96  1.0
  O  O9  1  0.0  0.21  0.4  1.0
  O  O10  1  0.0  0.35  0.72  1.0
  O  O11  1  0.0  0.42  0.14  1.0
  O  O12  1  0.0  0.48  0.22  1.0
  O  O13  1  0.0  0.54  0.65  1.0
  O  O14  1  0.0  0.69  0.97  1.0
  O  O15  1  0.0  0.75  0.4  1.0
  O  O16  1  0.0  0.78  0.38  1.0
  O  O17  1  0.0  0.91  0.6  1.0
  O  O18  1  0.0  0.98  0.76  1.0

Ba Ba Ti Ti Ti Ti O O O O O O O O O O O O O