data_[Ba8Zr6S20]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0535]
_cell_length_b [5.0535]
_cell_length_c [35.9348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba4Zr3S10]
_chemical_formula_sum '[Ba8 Zr6 S20]'
_cell_volume [917.6988]
_cell_formula_units_Z [2]
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  0.0000  0.3003  1.0
  Ba  Ba1  4  0.0000  0.0000  0.4327  1.0
  Zr  Zr2  4  0.0000  0.0000  0.1432  1.0
  Zr  Zr3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.0000  0.5000  0.1394  1.0
  S  S5  4  0.0000  0.0000  0.0705  1.0
  S  S6  4  0.0000  0.0000  0.2131  1.0
  S  S7  4  0.0000  0.5000  0.0000  1.0
]