data_[As4S4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  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 [6.5158]
_cell_length_b [8.8210]
_cell_length_c [7.0549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [As2S2Br]
_chemical_formula_sum '[As4 S4 Br2]'
_cell_volume [390.2413]
_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
[
  As  As0  4  0.1867  0.5000  0.8883  1
  S  S1  4  0.0000  0.3190  0.0000  1
  Br  Br2  2  0.0000  0.5000  0.5000  1
]