data_[Ba4Sc4S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0168]
_cell_length_b [6.8657]
_cell_length_c [7.1579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaScS4]
_chemical_formula_sum '[Ba4 Sc4 S16]'
_cell_volume [675.9599]
_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  0.1914  0.0000  0.1623  1
  Sc  Sc1  4  0.0631  0.5000  0.2245  1
  S  S2  8  0.0726  0.2902  0.5364  1
  S  S3  4  0.0000  0.2391  0.0000  1
  S  S4  4  0.2350  0.5000  0.2238  1
]