data_Ba2CdSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36
_cell_length_b   4.54
_cell_length_c   18.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdSe3
_chemical_formula_sum   'Ba8 Cd4 Se12'
_cell_volume   769.59
_cell_formula_units_Z   4
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  0.44  0.14  0.74  1.0
  Ba  Ba1  1  0.4  0.41  0.88  1.0
  Ba  Ba2  1  0.72  0.41  0.17  1.0
  Ba  Ba3  1  0.11  0.14  0.32  1.0
  Ba  Ba4  1  0.24  0.41  0.79  1.0
  Ba  Ba5  1  0.63  0.14  0.94  1.0
  Ba  Ba6  1  0.95  0.14  0.22  1.0
  Ba  Ba7  1  0.92  0.41  0.37  1.0
  Cd  Cd8  1  0.19  0.14  0.4  1.0
  Cd  Cd9  1  0.52  0.14  0.65  1.0
  Cd  Cd10  1  0.84  0.41  0.46  1.0
  Cd  Cd11  1  0.16  0.41  0.7  1.0
  Se  Se12  1  0.77  0.14  0.3  1.0
  Se  Se13  1  0.14  0.41  0.74  1.0
  Se  Se14  1  0.93  0.14  0.04  1.0
  Se  Se15  1  0.6  0.14  0.02  1.0
  Se  Se16  1  0.82  0.41  0.32  1.0
  Se  Se17  1  0.09  0.14  0.75  1.0
  Se  Se18  1  0.26  0.41  0.35  1.0
  Se  Se19  1  0.54  0.14  0.79  1.0
  Se  Se20  1  0.75  0.41  0.09  1.0
  Se  Se21  1  0.43  0.41  0.07  1.0
  Se  Se22  1  0.22  0.14  0.37  1.0
  Se  Se23  1  0.58  0.41  0.8  1.0

data_Ba2CdSe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.54
_cell_length_b   9.36
_cell_length_c   18.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2CdSe3
_chemical_formula_sum   'Ba8 Cd4 Se12'
_cell_volume   769.59
_cell_formula_units_Z   4
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  0.36  0.28  0.67  1.0
  Ba  Ba1  2  0.36  0.95  0.38  1.0
  Ba  Ba2  2  0.36  0.44  0.76  1.0
  Ba  Ba3  2  0.36  0.76  0.18  1.0
  Cd  Cd4  2  0.36  0.52  0.85  1.0
  Cd  Cd5  2  0.36  0.84  0.1  1.0
  Se  Se6  2  0.36  0.54  0.82  1.0
  Se  Se7  2  0.36  0.86  0.24  1.0
  Se  Se8  2  0.36  0.09  0.75  1.0
  Se  Se9  2  0.36  0.25  0.48  1.0
  Se  Se10  2  0.36  0.42  0.2  1.0
  Se  Se11  2  0.36  0.93  0.46  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Cd Cd Cd Cd Se Se Se Se Se Se Se Se Se Se Se Se