data_[Sn1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.9300]
_cell_length_b [3.8989]
_cell_length_c [18.6779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SnBr3]
_chemical_formula_sum '[Sn1 Br3]'
_cell_volume [504.6569]
_cell_formula_units_Z [1]
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
[
  Sn  Sn0  1  0.3230  0.0000  0.5138  1
  Br  Br1  1  0.0957  0.0000  0.4077  1
  Br  Br2  1  0.1535  0.5000  0.6046  1
  Br  Br3  1  0.5965  0.5000  0.4739  1
]