data_Ba2TaCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaCd
_chemical_formula_sum   'Ba2 Ta1 Cd1'
_cell_volume   132.93
_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  0.15  0.82  0.77  1.0
  Ba  Ba1  1  0.15  0.18  0.77  1.0
  Ta  Ta3  1  0.3  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0

data_Ba2TaCd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.54
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2TaCd
_chemical_formula_sum   'Ba2 Ta1 Cd1'
_cell_volume   132.94
_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  0.77  0.18  0.15  1.0
  Ta  Ta1  1  0.0  0.0  0.3  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0

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