data_BaY2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   131.48
_cell_angle_beta   131.48
_cell_angle_gamma   71.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Cd
_chemical_formula_sum   'Ba1 Y2 Cd1'
_cell_volume   134.08
_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  0.57  0.0  0.54  1.0
  Y  Y2  1  0.0  0.57  0.54  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.09  1.0

data_BaY2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   6.25
_cell_angle_alpha   114.26
_cell_angle_beta   114.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Cd
_chemical_formula_sum   'Ba1 Y2 Cd1'
_cell_volume   134.08
_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  0.54  0.98  0.98  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.98  0.54  0.98  1.0
  Cd  Cd3  1  0.09  0.09  0.09  1.0

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