data_[Ba4Ac2Al4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ac  1.1000  1.9500  1.2600
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9138]
_cell_length_b [7.3304]
_cell_length_c [8.2530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ac(AlS3)2]
_chemical_formula_sum '[Ba4 Ac2 Al4 S12]'
_cell_volume [653.9685]
_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  0.2006  0.5000  0.1678  1
  Ac  Ac1  2  0.0000  0.5000  0.5000  1
  Al  Al2  4  0.0369  0.0000  0.3231  1
  S  S3  8  0.0637  0.2512  0.8132  1
  S  S4  4  0.2386  0.0000  0.4214  1
]