data_Ba2TiCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiCd
_chemical_formula_sum   'Ba2 Ti1 Cd1'
_cell_volume   146.64
_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  0.11  0.19  0.98  1.0
  Ba  Ba1  1  0.11  0.81  0.98  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.23  0.0  0.0  1.0

data_Ba2TiCd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.95
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2TiCd
_chemical_formula_sum   'Ba2 Ti1 Cd1'
_cell_volume   146.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.98  0.19  0.11  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  -0.0  0.0  0.23  1.0

Ba Ba Ti Cd