data_[As2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1740]
_cell_length_b [7.1769]
_cell_length_c [7.6300]
_cell_angle_alpha [98.5256]
_cell_angle_beta [99.5994]
_cell_angle_gamma [119.7946]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsBr3]
_chemical_formula_sum '[As2 Br6]'
_cell_volume [323.6507]
_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  0.1944  0.8585  0.0805  1.0
  Br  Br1  2  0.0408  0.3838  0.7587  1.0
  Br  Br2  2  0.2469  0.2026  0.2414  1.0
  Br  Br3  2  0.4567  0.0901  0.7652  1.0
]