data_[Ba2Ac8S14]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.3521]
_cell_length_b [4.2448]
_cell_length_c [12.5900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaAc4S7]
_chemical_formula_sum '[Ba2 Ac8 S14]'
_cell_volume [737.3582]
_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  2  0.3840  0.5000  0.5841  1
  Ac  Ac1  2  0.0101  0.0000  0.0036  1
  Ac  Ac2  2  0.1078  0.0000  0.4204  1
  Ac  Ac3  2  0.2035  0.5000  0.8179  1
  Ac  Ac4  2  0.3149  0.0000  0.2079  1
  S  S5  2  0.0556  0.0000  0.7935  1
  S  S6  2  0.1674  0.5000  0.0540  1
  S  S7  2  0.2276  0.5000  0.3470  1
  S  S8  2  0.2443  0.0000  0.6498  1
  S  S9  2  0.3531  0.0000  0.9545  1
  S  S10  2  0.4553  0.5000  0.2097  1
  S  S11  2  0.4765  0.0000  0.4577  1
]