data_[Ba8Nd4Cd4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4035]
_cell_length_b [19.1022]
_cell_length_c [13.3828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdCdSe5]
_chemical_formula_sum '[Ba8 Nd4 Cd4 Se20]'
_cell_volume [1125.7113]
_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  4  0.0000  0.1140  0.6866  1.0
  Ba  Ba1  4  0.0000  0.1283  0.3159  1.0
  Nd  Nd2  4  0.0000  0.2077  0.0143  1.0
  Cd  Cd3  4  0.0000  0.4507  0.4464  1.0
  Se  Se4  4  0.0000  0.0511  0.0587  1.0
  Se  Se5  4  0.0000  0.2906  0.6641  1.0
  Se  Se6  4  0.0000  0.3110  0.3645  1.0
  Se  Se7  4  0.0000  0.3588  0.0053  1.0
  Se  Se8  4  0.0000  0.4957  0.7681  1.0
]