data_[Ba8Zr4Ag4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9693]
_cell_length_b [18.5836]
_cell_length_c [12.7704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrAgS5]
_chemical_formula_sum '[Ba8 Zr4 Ag4 S20]'
_cell_volume [941.9963]
_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  0.1178  0.6967  1.0
  Ba  Ba1  4  0.0000  0.1272  0.3112  1.0
  Zr  Zr2  4  0.0000  0.2129  0.0110  1.0
  Ag  Ag3  4  0.0000  0.4550  0.4499  1.0
  S  S4  4  0.0000  0.0711  0.0524  1.0
  S  S5  4  0.0000  0.2880  0.6470  1.0
  S  S6  4  0.0000  0.2985  0.3748  1.0
  S  S7  4  0.0000  0.3470  0.0074  1.0
  S  S8  4  0.0000  0.4991  0.7736  1.0
]