data_[As2S2Br6]
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 [P2_1/m]
_cell_length_a [7.2553]
_cell_length_b [8.5839]
_cell_length_c [7.4033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AsSBr3]
_chemical_formula_sum '[As2 S2 Br6]'
_cell_volume [414.8210]
_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  2  0.0722  0.7500  0.5661  1.0
  S  S1  2  0.3132  0.7500  0.4477  1.0
  Br  Br2  4  0.1904  0.5414  0.8052  1.0
  Br  Br3  2  0.3840  0.2500  0.2943  1.0
]