data_[Ba8Sc4Zn4S20]
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
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0276]
_cell_length_b [18.1063]
_cell_length_c [12.6050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScZnS5]
_chemical_formula_sum '[Ba8 Sc4 Zn4 S20]'
_cell_volume [919.2178]
_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  0.1193  0.6916  1.0
  Ba  Ba1  4  0.0000  0.1292  0.3160  1.0
  Sc  Sc2  4  0.0000  0.2067  0.0162  1.0
  Zn  Zn3  4  0.0000  0.4366  0.4416  1.0
  S  S4  4  0.0000  0.0596  0.0398  1.0
  S  S5  4  0.0000  0.2949  0.6501  1.0
  S  S6  4  0.0000  0.3077  0.3777  1.0
  S  S7  4  0.0000  0.3445  0.0074  1.0
  S  S8  4  0.0000  0.4989  0.2836  1.0
]