data_[Ba8Nd4Sn4Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5705]
_cell_length_b [19.0196]
_cell_length_c [13.3041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdSnSe5]
_chemical_formula_sum '[Ba8 Nd4 Sn4 Se20]'
_cell_volume [1156.5047]
_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  0.1142  0.6832  1
  Ba  Ba1  4  0.0000  0.1308  0.3127  1
  Nd  Nd2  4  0.0000  0.2129  0.0189  1
  Sn  Sn3  4  0.0000  0.4532  0.4508  1
  Se  Se4  4  0.0000  0.0504  0.0567  1
  Se  Se5  4  0.0000  0.2879  0.6626  1
  Se  Se6  4  0.0000  0.3176  0.3705  1
  Se  Se7  4  0.0000  0.3628  0.0007  1
  Se  Se8  4  0.0000  0.4951  0.7679  1
]