data_[Ba6Li2Ac4S12]
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
  Ac  1.1000  1.9500  1.2600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5820]
_cell_length_b [13.1394]
_cell_length_c [7.6661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Li(AcS3)2]
_chemical_formula_sum '[Ba6 Li2 Ac4 S12]'
_cell_volume [721.4215]
_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  0.0000  0.1638  0.5000  1
  Ba  Ba1  2  0.0000  0.5000  0.5000  1
  Li  Li2  2  0.0000  0.0000  0.0000  1
  Ac  Ac3  4  0.0000  0.3329  0.0000  1
  S  S4  8  0.2445  0.1674  0.2307  1
  S  S5  4  0.2422  0.5000  0.2277  1
]