data_BaTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   149.55
_cell_angle_beta   129.73
_cell_angle_gamma   59.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi3
_chemical_formula_sum   'Ba1 Ti3'
_cell_volume   90.04
_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  0.33  1.0
  Ti  Ti1  1  0.62  0.0  0.38  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.61  0.95  1.0

data_BaTi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.23
_cell_length_c   6.15
_cell_angle_alpha   115.13
_cell_angle_beta   105.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi3
_chemical_formula_sum   'Ba1 Ti3'
_cell_volume   90.04
_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  0.33  0.33  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.38  0.76  1.0
  Ti  Ti3  1  0.39  0.34  0.34  1.0

Ba Ti Ti Ti