data_[Sn18Br3Cl36]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [18.8674]
_cell_length_b [18.8674]
_cell_length_c [5.7584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sn6BrCl12]
_chemical_formula_sum '[Sn18 Br3 Cl36]'
_cell_volume [1775.2517]
_cell_formula_units_Z [3]
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  18  0.1040  0.2081  0.7863  1
  Br  Br1  3  0.0000  0.0000  0.0000  1
  Cl  Cl2  18  0.0000  0.4132  0.5000  1
  Cl  Cl3  18  0.1028  0.2056  0.3374  1
]