data_BaTi2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.26
_cell_angle_alpha   96.66
_cell_angle_beta   96.66
_cell_angle_gamma   33.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Cd
_chemical_formula_sum   'Ba1 Ti2 Cd1'
_cell_volume   103.1
_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  0.89  0.0  0.11  1.0
  Ti  Ti2  1  0.2  0.0  0.19  1.0
  Ti  Ti3  1  0.57  0.0  0.03  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0

data_BaTi2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.5
_cell_length_c   6.26
_cell_angle_alpha   96.66
_cell_angle_beta   90.0
_cell_angle_gamma   106.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Cd
_chemical_formula_sum   'Ba1 Ti2 Cd1'
_cell_volume   103.1
_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  0.11  0.89  1.0
  Ti  Ti1  1  0.0  0.43  0.97  1.0
  Ti  Ti2  1  0.0  0.8  0.81  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

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