data_[Li2B2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2304]
_cell_length_b [6.8728]
_cell_length_c [7.3071]
_cell_angle_alpha [117.7615]
_cell_angle_beta [90.0299]
_cell_angle_gamma [100.6117]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiBS2]
_chemical_formula_sum '[Li2 B2 S4]'
_cell_volume [183.8721]
_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  1  0.0448  0.8118  0.1112  1.0
  Li  Li1  1  0.5161  0.7965  0.6023  1.0
  B  B2  1  0.1896  0.1512  0.6110  1.0
  B  B3  1  0.4120  0.5279  0.8057  1.0
  S  S4  1  0.0294  0.8578  0.4611  1.0
  S  S5  1  0.1725  0.3368  0.8914  1.0
  S  S6  1  0.4478  0.3392  0.5281  1.0
  S  S7  1  0.5455  0.8248  0.9473  1.0
]