data_BaY2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Cd
_chemical_formula_sum   'Ba1 Y2 Cd1'
_cell_volume   140.54
_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  0.0  0.89  1.0
  Y  Y2  1  0.89  0.89  0.8  1.0
  Y  Y3  1  0.89  0.89  0.98  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0

data_BaY2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaY2Cd
_chemical_formula_sum   'Ba2 Y4 Cd2'
_cell_volume   281.08
_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  0.0  0.0  0.89  1.0
  Y  Y1  2  0.39  0.5  0.8  1.0
  Y  Y2  2  0.39  0.5  0.98  1.0
  Cd  Cd3  2  0.0  0.0  0.0  1.0

Ba Y Y Cd
Ba Y Y Cd 0 1 - - o 0 2 - - o 0 3 o o + 2 3 + + + 