data_[Li40Fe8S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4030]
_cell_length_b [19.4106]
_cell_length_c [11.2663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5FeS4]
_chemical_formula_sum '[Li40 Fe8 S32]'
_cell_volume [1400.2373]
_cell_formula_units_Z [8]
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  8  0.0326  0.6403  0.7880  1
  Li  Li1  8  0.0411  0.5653  0.0467  1
  Li  Li2  8  0.0895  0.0056  0.8424  1
  Li  Li3  8  0.1085  0.1605  0.1566  1
  Li  Li4  8  0.1157  0.2465  0.4136  1
  Fe  Fe5  8  0.1628  0.6263  0.5428  1
  S  S6  8  0.1882  0.1239  0.9405  1
  S  S7  8  0.1943  0.0346  0.6379  1
  S  S8  8  0.2362  0.2227  0.6384  1
  S  S9  8  0.2427  0.1222  0.3495  1
]