data_[Ac4Bi4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1566]
_cell_length_b [4.2748]
_cell_length_c [8.0290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AcBiS3]
_chemical_formula_sum '[Ac4 Bi4 S12]'
_cell_volume [584.0751]
_cell_formula_units_Z [4]
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
[
  Ac  Ac0  4  0.2006  0.0000  0.2412  1
  Bi  Bi1  4  0.0674  0.5000  0.7068  1
  S  S2  4  0.0235  0.0000  0.2382  1
  S  S3  4  0.1613  0.5000  0.9843  1
  S  S4  4  0.1873  0.0000  0.6151  1
]