data_[Ba6Nd8S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0812]
_cell_length_b [12.1042]
_cell_length_c [8.4322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(NdS2)4]
_chemical_formula_sum '[Ba6 Nd8 S16]'
_cell_volume [887.9007]
_cell_formula_units_Z [2]
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  0.2500  0.2500  0.5000  1
  Ba  Ba1  2  0.0000  0.5000  0.5000  1
  Nd  Nd2  4  0.2500  0.2500  0.0000  1
  Nd  Nd3  2  0.0000  0.0000  0.0000  1
  Nd  Nd4  2  0.0000  0.0000  0.5000  1
  S  S5  4  0.0000  0.2372  0.0000  1
  S  S6  4  0.0000  0.2396  0.5000  1
  S  S7  4  0.2186  0.0000  0.4650  1
  S  S8  4  0.2312  0.0000  0.9807  1
]