data_[Ba4Nd4Sc4S16]
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
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.8429]
_cell_length_b [15.1203]
_cell_length_c [6.9540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaNdScS4]
_chemical_formula_sum '[Ba4 Nd4 Sc4 S16]'
_cell_volume [719.4982]
_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  0.3936  0.7500  1
  Nd  Nd1  4  0.0000  0.1187  0.7500  1
  Sc  Sc2  4  0.0000  0.2476  0.2500  1
  S  S3  8  0.2500  0.2500  0.0000  1
  S  S4  4  0.0000  0.0643  0.2500  1
  S  S5  4  0.0000  0.4128  0.2500  1
]