data_[Ba8Nd4Zn4S20]
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
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2478]
_cell_length_b [17.4152]
_cell_length_c [13.2214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdZnS5]
_chemical_formula_sum '[Ba8 Nd4 Zn4 S20]'
_cell_volume [978.0719]
_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  0.1120  0.6884  1
  Ba  Ba1  4  0.0000  0.1370  0.3536  1
  Nd  Nd2  4  0.0000  0.1756  0.0278  1
  Zn  Zn3  4  0.0000  0.4655  0.4193  1
  S  S4  4  0.0000  0.0121  0.0012  1
  S  S5  4  0.0000  0.3228  0.6740  1
  S  S6  4  0.0000  0.3303  0.3761  1
  S  S7  4  0.0000  0.3318  0.0272  1
  S  S8  4  0.0000  0.4806  0.7564  1
]