data_[Li12Fe4S12]
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 [C2/m]
_cell_length_a [7.0429]
_cell_length_b [11.3509]
_cell_length_c [6.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3FeS3]
_chemical_formula_sum '[Li12 Fe4 S12]'
_cell_volume [495.8892]
_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
[
  Li  Li0  4  0.0000  0.1767  0.5000  1
  Li  Li1  4  0.0000  0.2421  0.0000  1
  Li  Li2  4  0.0698  0.5000  0.3207  1
  Fe  Fe3  4  0.1715  0.0000  0.1331  1
  S  S4  8  0.1757  0.3378  0.7419  1
  S  S5  4  0.1200  0.0000  0.7679  1
]