data_BaTa2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12
_cell_length_b   11.12
_cell_length_c   11.12
_cell_angle_alpha   15.96
_cell_angle_beta   15.96
_cell_angle_gamma   15.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Ti
_chemical_formula_sum   'Ba1 Ta2 Ti1'
_cell_volume   90.6
_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  0.46  1.0
  Ta  Ta1  1  0.0  0.0  0.69  1.0
  Ta  Ta2  1  0.0  0.0  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_BaTa2Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   3.09
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   99.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTa2Ti
_chemical_formula_sum   'Ba2 Ta4 Ti2'
_cell_volume   181.21
_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  0.54  1.0
  Ta  Ta1  2  0.0  0.0  0.31  1.0
  Ta  Ta2  2  0.0  0.0  0.77  1.0
  Ti  Ti3  2  0.0  0.0  0.0  1.0

Ba Ta Ta Ti
Ba Ta Ta Ti 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o + 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 