data_Ba2TiCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.19
_cell_angle_alpha   110.76
_cell_angle_beta   110.76
_cell_angle_gamma   32.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiCd
_chemical_formula_sum   'Ba2 Ti1 Cd1'
_cell_volume   146.99
_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  0.23  0.0  0.27  1.0
  Ba  Ba1  1  0.34  0.0  0.04  1.0
  Ti  Ti3  1  0.94  0.0  0.48  1.0
  Cd  Cd2  1  0.98  0.0  0.84  1.0

data_Ba2TiCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   6.19
_cell_length_c   6.91
_cell_angle_alpha   110.76
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiCd
_chemical_formula_sum   'Ba2 Ti1 Cd1'
_cell_volume   146.99
_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  0.04  0.34  1.0
  Ba  Ba1  1  0.0  0.27  0.23  1.0
  Ti  Ti2  1  0.0  0.48  0.94  1.0
  Cd  Cd3  1  0.0  0.84  0.98  1.0

Ba Ba Ti Cd
Ba Ba Ti Cd 0 1 o o o 0 3 - o - 1 3 - o - 2 3 o o o 