data_BaTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa
_chemical_formula_sum   'Ba2 Ta2'
_cell_volume   139.35
_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  0.61  0.32  0.09  1.0
  Ba  Ba1  1  0.61  0.68  0.02  1.0
  Ta  Ta2  1  0.61  0.32  0.55  1.0
  Ta  Ta3  1  0.61  0.68  0.56  1.0

data_BaTa
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   BaTa
_chemical_formula_sum   'Ba2 Ta2'
_cell_volume   139.36
_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, y, -z'
  4  '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  2  0.18  0.0  0.96  1.0
  Ta  Ta1  2  0.18  0.0  0.51  1.0

Ba Ba Ta Ta
Ba Ba Ta Ta 0 1 o o o 2 3 o o o 