data_Ba2CdCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdCu
_chemical_formula_sum   'Ba2 Cd1 Cu1'
_cell_volume   140.16
_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  0.04  0.04  0.95  1.0
  Ba  Ba1  1  0.04  0.04  0.48  1.0
  Cd  Cd2  1  0.0  0.0  0.21  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

data_Ba2CdCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CdCu
_chemical_formula_sum   'Ba4 Cd2 Cu2'
_cell_volume   280.31
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.04  0.0  0.48  1.0
  Ba  Ba1  2  0.04  0.0  0.95  1.0
  Cd  Cd2  2  0.0  0.0  0.21  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0

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