data_[Ac12P4S6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0466]
_cell_length_b [4.3746]
_cell_length_c [8.7932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6P2S3Br]
_chemical_formula_sum '[Ac12 P4 S6 Br2]'
_cell_volume [714.0463]
_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  4  0.0016  0.0000  0.2717  1
  Ac  Ac1  4  0.1687  0.5000  0.5802  1
  Ac  Ac2  4  0.1746  0.5000  0.0919  1
  P  P3  4  0.1652  0.0000  0.3300  1
  S  S4  4  0.1644  0.0000  0.8342  1
  S  S5  2  0.0000  0.5000  0.5000  1
  Br  Br6  2  0.0000  0.5000  0.0000  1
]