data_[Li9Zr9Fe3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1135]
_cell_length_b [7.1135]
_cell_length_c [18.8527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Zr3FeS8]
_chemical_formula_sum '[Li9 Zr9 Fe3 S24]'
_cell_volume [826.1730]
_cell_formula_units_Z [3]
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
[
  Li  Li0  9  0.0000  0.5000  0.0000  1.0
  Zr  Zr1  9  0.0000  0.5000  0.5000  1.0
  Fe  Fe2  3  -0.0000  -0.0000  0.5000  1.0
  S  S3  18  0.0248  0.5124  0.2438  1.0
  S  S4  6  0.0000  0.0000  0.2499  1.0
]