data_Ba3Ti4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.99
_cell_length_b   15.99
_cell_length_c   15.99
_cell_angle_alpha   166.69
_cell_angle_beta   166.69
_cell_angle_gamma   18.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Ti4
_chemical_formula_sum   'Ba3 Ti4'
_cell_volume   216.74
_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  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.83  1.0
  Ba  Ba2  1  0.0  0.0  0.73  1.0
  Ti  Ti3  1  0.0  0.0  0.98  1.0
  Ti  Ti4  1  0.0  0.0  0.57  1.0
  Ti  Ti5  1  0.0  0.0  0.34  1.0
  Ti  Ti6  1  0.0  0.0  0.21  1.0

data_Ba3Ti4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   15.99
_cell_angle_alpha   90.0
_cell_angle_beta   99.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Ti4
_chemical_formula_sum   'Ba6 Ti8'
_cell_volume   433.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Ba  Ba1  2  0.23  0.5  0.73  1.0
  Ba  Ba2  2  0.33  0.5  0.83  1.0
  Ti  Ti3  2  0.07  0.5  0.57  1.0
  Ti  Ti4  2  0.21  0.0  0.21  1.0
  Ti  Ti5  2  0.34  0.0  0.34  1.0
  Ti  Ti6  2  0.48  0.5  0.98  1.0

Ba Ba Ba Ti Ti Ti Ti
Ba Ba Ba Ti Ti Ti Ti 0 3 o o - 1 2 o o o 2 4 o o o 5 6 o o o 