data_[Sn32B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [3.7017]
_cell_length_b [16.0096]
_cell_length_c [18.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sn2B]
_chemical_formula_sum '[Sn32 B16]'
_cell_volume [1078.1272]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.1194  1
  Sn  Sn1  16  0.0000  0.1459  0.5000  1
  B  B2  16  0.0000  0.0000  0.4549  1
]