data_[Li4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8256]
_cell_length_b [6.9023]
_cell_length_c [7.8603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiS3]
_chemical_formula_sum '[Li4 S12]'
_cell_volume [378.2541]
_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  0.1405  0.0000  0.8407  1
  S  S1  8  0.1544  0.2362  0.2080  1
  S  S2  4  0.1843  0.5000  0.7643  1
]