data_[Ba4Sc8Ni4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8349]
_cell_length_b [13.0353]
_cell_length_c [13.0421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaSc2NiS4]
_chemical_formula_sum '[Ba4 Sc8 Ni4 S16]'
_cell_volume [651.9672]
_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  0.1075  0.7500  1
  Sc  Sc1  8  0.0000  0.3646  0.5669  1
  Ni  Ni2  4  0.0000  0.1613  0.2500  1
  S  S3  8  0.0000  0.2622  0.1086  1
  S  S4  4  0.0000  0.0000  0.0000  1
  S  S5  4  0.0000  0.4290  0.7500  1
]