data_[Ba4Nd8Fe4S20]
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
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.8979]
_cell_length_b [7.8979]
_cell_length_c [13.5149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaNd2FeS5]
_chemical_formula_sum '[Ba4 Nd8 Fe4 S20]'
_cell_volume [843.0047]
_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  0.0000  0.2500  1.0
  Nd  Nd1  8  0.1619  0.6619  0.5000  1.0
  Fe  Fe2  4  0.0000  0.5000  0.2500  1.0
  S  S3  16  0.1477  0.3523  0.3646  1.0
  S  S4  4  0.0000  0.0000  0.0000  1.0
]