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 [P-1]
_cell_length_a [4.8060]
_cell_length_b [5.3974]
_cell_length_c [6.7730]
_cell_angle_alpha [95.3206]
_cell_angle_beta [105.6609]
_cell_angle_gamma [92.0437]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiBS2]
_chemical_formula_sum '[Li2 B2 S4]'
_cell_volume [168.1001]
_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  2  0.2756  0.2591  0.0453  1.0
  B  B1  2  0.4032  0.8927  0.3390  1.0
  S  S2  2  0.2723  0.7479  0.0831  1.0
  S  S3  2  0.2991  0.1927  0.4453  1.0
]