data_[Ba8Nd4In4S20]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2133]
_cell_length_b [18.5331]
_cell_length_c [13.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdInS5]
_chemical_formula_sum '[Ba8 Nd4 In4 S20]'
_cell_volume [1018.8809]
_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  0.1145  0.6835  1.0
  Ba  Ba1  4  0.0000  0.1304  0.3157  1.0
  Nd  Nd2  4  0.0000  0.2123  0.0205  1.0
  In  In3  4  0.0000  0.4493  0.4421  1.0
  S  S4  4  0.0000  0.0485  0.0499  1.0
  S  S5  4  0.0000  0.2897  0.6633  1.0
  S  S6  4  0.0000  0.3177  0.3724  1.0
  S  S7  4  0.0000  0.3587  0.0030  1.0
  S  S8  4  0.0000  0.4954  0.7736  1.0
]