data_[Ac2Se4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [7.6563]
_cell_length_b [13.9355]
_cell_length_c [4.3270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Ac(SeS3)2]
_chemical_formula_sum '[Ac2 Se4 S12]'
_cell_volume [461.6690]
_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
[
  Ac  Ac0  2  0.0000  0.5000  0.0000  1
  Se  Se1  4  0.2500  0.2500  0.3281  1
  S  S2  8  0.2394  0.9249  0.4577  1
  S  S3  4  0.0000  0.2701  0.0000  1
]