data_Ba4Ti5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74
_cell_length_b   9.74
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Ti5
_chemical_formula_sum   'Ba8 Ti10'
_cell_volume   523.41
_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  0.18  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.51  0.61  0.78  1.0
  Ba  Ba3  1  0.72  0.0  0.78  1.0
  Ba  Ba4  1  0.64  0.82  0.78  1.0
  Ba  Ba5  1  0.36  0.82  0.59  1.0
  Ba  Ba6  1  0.02  0.0  0.59  1.0
  Ba  Ba7  1  0.49  0.61  0.59  1.0
  Ti  Ti8  1  0.92  0.06  0.78  1.0
  Ti  Ti9  1  0.89  0.0  0.78  1.0
  Ti  Ti10  1  0.05  0.37  0.78  1.0
  Ti  Ti11  1  0.95  0.37  0.59  1.0
  Ti  Ti12  1  0.85  0.0  0.59  1.0
  Ti  Ti13  1  0.08  0.06  0.59  1.0
  Ti  Ti14  1  0.0  0.62  0.18  1.0
  Ti  Ti15  1  0.87  0.81  0.0  1.0
  Ti  Ti16  1  0.87  0.81  0.18  1.0
  Ti  Ti17  1  0.0  0.62  0.0  1.0

data_Ba4Ti5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.37
_cell_length_b   9.74
_cell_length_c   9.74
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Ti5
_chemical_formula_sum   'Ba8 Ti10'
_cell_volume   523.41
_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  0.0  1.0
  Ba  Ba1  1  0.18  0.0  0.0  1.0
  Ba  Ba2  1  0.59  0.02  0.0  1.0
  Ba  Ba3  1  0.59  0.36  0.82  1.0
  Ba  Ba4  1  0.59  0.49  0.61  1.0
  Ba  Ba5  1  0.78  0.51  0.61  1.0
  Ba  Ba6  1  0.78  0.64  0.82  1.0
  Ba  Ba7  1  0.78  0.72  0.0  1.0
  Ti  Ti8  1  -0.0  0.87  0.81  1.0
  Ti  Ti9  1  -0.0  -0.0  0.62  1.0
  Ti  Ti10  1  0.18  -0.0  0.62  1.0
  Ti  Ti11  1  0.18  0.87  0.81  1.0
  Ti  Ti12  1  0.59  0.08  0.06  1.0
  Ti  Ti13  1  0.59  0.85  0.0  1.0
  Ti  Ti14  1  0.59  0.95  0.37  1.0
  Ti  Ti15  1  0.78  0.05  0.37  1.0
  Ti  Ti16  1  0.78  0.89  0.0  1.0
  Ti  Ti17  1  0.78  0.92  0.06  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti