data_[As4I8Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7319]
_cell_length_b [9.1668]
_cell_length_c [9.8732]
_cell_angle_alpha [73.8716]
_cell_angle_beta [82.5733]
_cell_angle_gamma [62.5071]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [As2I4Br]
_chemical_formula_sum '[As4 I8 Br2]'
_cell_volume [673.4519]
_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  1  0.3398  0.7194  0.6537  1
  As  As1  1  0.3412  0.2034  0.6565  1
  As  As2  1  0.5692  0.1071  0.2231  1
  As  As3  1  0.8370  0.7854  0.6179  1
  I  I4  1  0.0991  0.7640  0.8462  1
  I  I5  1  0.1002  0.3016  0.8403  1
  I  I6  1  0.1779  0.6818  0.4585  1
  I  I7  1  0.1884  0.1453  0.4755  1
  I  I8  1  0.5537  0.8762  0.8069  1
  I  I9  1  0.5563  0.4056  0.7649  1
  I  I10  1  0.6820  0.1923  0.3948  1
  I  I11  1  0.7021  0.7429  0.4263  1
  Br  Br12  1  0.7972  0.5441  0.0205  1
  Br  Br13  1  0.8059  0.0310  0.0649  1
]