data_[Ba8Zr4Zn4S20]
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
  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 [4.0007]
_cell_length_b [18.1753]
_cell_length_c [12.7111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrZnS5]
_chemical_formula_sum '[Ba8 Zr4 Zn4 S20]'
_cell_volume [924.2827]
_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  0.1136  0.6892  1.0
  Ba  Ba1  4  0.0000  0.1255  0.3104  1.0
  Zr  Zr2  4  0.0000  0.2098  0.0152  1.0
  Zn  Zn3  4  0.0000  0.4394  0.4463  1.0
  S  S4  4  0.0000  0.0647  0.0456  1.0
  S  S5  4  0.0000  0.2877  0.6489  1.0
  S  S6  4  0.0000  0.3050  0.3775  1.0
  S  S7  4  0.0000  0.3463  0.0034  1.0
  S  S8  4  0.0000  0.4972  0.2874  1.0
]