data_[Ba8Nd4Ge4Se20]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5400]
_cell_length_b [18.9023]
_cell_length_c [13.2556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdGeSe5]
_chemical_formula_sum '[Ba8 Nd4 Ge4 Se20]'
_cell_volume [1137.5535]
_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  0.1199  0.6878  1.0
  Ba  Ba1  4  0.0000  0.1228  0.3327  1.0
  Nd  Nd2  4  0.0000  0.2028  0.0291  1.0
  Ge  Ge3  4  0.0000  0.4457  0.4341  1.0
  Se  Se4  4  0.0000  0.0384  0.0150  1.0
  Se  Se5  4  0.0000  0.2998  0.6722  1.0
  Se  Se6  4  0.0000  0.3184  0.3736  1.0
  Se  Se7  4  0.0000  0.3527  0.0106  1.0
  Se  Se8  4  0.0000  0.4991  0.7688  1.0
]