data_[Ba4Li2As4S12]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2706]
_cell_length_b [6.8713]
_cell_length_c [8.0015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7741]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Li(AsS3)2]
_chemical_formula_sum '[Ba4 Li2 As4 S12]'
_cell_volume [591.3357]
_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
[
  Ba  Ba0  4  0.2132  0.5000  0.2129  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  As  As2  4  0.0236  0.0000  0.1781  1.0
  S  S3  8  0.0619  0.2768  0.7888  1.0
  S  S4  4  0.2289  0.0000  0.3503  1.0
]