data_[Ba8Nd4Al4Te20]
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
  Al  1.6100  1.2500  0.6750
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5497]
_cell_length_b [20.6155]
_cell_length_c [14.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdAlTe5]
_chemical_formula_sum '[Ba8 Nd4 Al4 Te20]'
_cell_volume [1353.3266]
_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  0.1211  0.6873  1.0
  Ba  Ba1  4  0.0000  0.1227  0.3299  1.0
  Nd  Nd2  4  0.0000  0.2038  0.0282  1.0
  Al  Al3  4  0.0000  0.4386  0.4253  1.0
  Te  Te4  4  0.0000  0.0420  0.0292  1.0
  Te  Te5  4  0.0000  0.2974  0.6770  1.0
  Te  Te6  4  0.0000  0.3142  0.3695  1.0
  Te  Te7  4  0.0000  0.3531  0.0094  1.0
  Te  Te8  4  0.0000  0.4999  0.2682  1.0
]