data_[Li12Fe2S8]
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 [Imm2]
_cell_length_a [3.7657]
_cell_length_b [12.3324]
_cell_length_c [7.1882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li6FeS4]
_chemical_formula_sum '[Li12 Fe2 S8]'
_cell_volume [333.8243]
_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
[
  Li  Li0  4  0.0000  0.1231  0.2994  1
  Li  Li1  4  0.0000  0.3079  0.0747  1
  Li  Li2  4  0.0000  0.3666  0.4725  1
  Fe  Fe3  2  0.0000  0.0000  0.7148  1
  S  S4  4  0.0000  0.2405  0.7567  1
  S  S5  2  0.0000  0.0000  0.0343  1
  S  S6  2  0.0000  0.5000  0.0254  1
]