data_[Ba4Ac2Ga4S12]
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
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8056]
_cell_length_b [7.4179]
_cell_length_c [8.2394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ac(GaS3)2]
_chemical_formula_sum '[Ba4 Ac2 Ga4 S12]'
_cell_volume [659.9051]
_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  0.2004  0.5000  0.1600  1
  Ac  Ac1  2  0.0000  0.5000  0.5000  1
  Ga  Ga2  4  0.0359  0.0000  0.3368  1
  S  S3  8  0.0633  0.2517  0.8101  1
  S  S4  4  0.2409  0.0000  0.4341  1
]