data_[As4Br12]
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 [Pnma]
_cell_length_a [8.9861]
_cell_length_b [10.9243]
_cell_length_c [7.0009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AsBr3]
_chemical_formula_sum '[As4 Br12]'
_cell_volume [687.2588]
_cell_formula_units_Z [4]
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  0.0332  0.7500  0.5657  1.0
  Br  Br1  8  0.1716  0.5834  0.6928  1.0
  Br  Br2  4  0.1151  0.7500  0.2435  1.0
]