data_[Ac2S8Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2950]
_cell_length_b [8.9780]
_cell_length_c [9.0405]
_cell_angle_alpha [88.5304]
_cell_angle_beta [87.2866]
_cell_angle_gamma [78.1115]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AcS4Br]
_chemical_formula_sum '[Ac2 S8 Br2]'
_cell_volume [420.0320]
_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  0.0179  0.2246  0.1750  1
  S  S1  2  0.1394  0.0565  0.4773  1
  S  S2  2  0.1455  0.0863  0.8564  1
  S  S3  2  0.1810  0.4619  0.9548  1
  S  S4  2  0.2334  0.8816  0.1001  1
  Br  Br5  2  0.4761  0.3176  0.3238  1
]