data_[Zn2S12Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  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 [8.7658]
_cell_length_b [13.4527]
_cell_length_c [3.9516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn(S3Br)2]
_chemical_formula_sum '[Zn2 S12 Br4]'
_cell_volume [465.7453]
_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
[
  Zn  Zn0  2  0.0000  0.0000  0.0000  1.0
  S  S1  8  0.1086  0.3771  0.1057  1.0
  S  S2  4  0.2042  0.5000  0.8688  1.0
  Br  Br3  4  0.0000  0.1308  0.5000  1.0
]