data_[Ba4Li4B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P2_1/c]
_cell_length_a [7.6508]
_cell_length_b [8.7493]
_cell_length_c [8.7755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaLiBS3]
_chemical_formula_sum '[Ba4 Li4 B4 S12]'
_cell_volume [526.6027]
_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
[
  Ba  Ba0  4  0.3143  0.1311  0.6893  1
  Li  Li1  4  0.1123  0.5742  0.7050  1
  B  B2  4  0.2285  0.6590  0.4202  1
  S  S3  4  0.0139  0.6563  0.2120  1
  S  S4  4  0.2855  0.0153  0.0468  1
  S  S5  4  0.3827  0.6720  0.9897  1
]