data_[Ac12S4Br2N6]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4442]
_cell_length_b [4.0115]
_cell_length_c [8.5507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6S2BrN3]
_chemical_formula_sum '[Ac12 S4 Br2 N6]'
_cell_volume [599.8820]
_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  0.0119  0.0000  0.7158  1
  Ac  Ac1  4  0.1606  0.5000  0.6007  1
  Ac  Ac2  4  0.1799  0.5000  0.0627  1
  S  S3  4  0.1631  0.0000  0.3260  1
  Br  Br4  2  0.0000  0.5000  0.0000  1
  N  N5  4  0.1695  0.0000  0.8315  1
  N  N6  2  0.0000  0.5000  0.5000  1
]