data_[Sn4B4I4F16]
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
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8150]
_cell_length_b [7.2379]
_cell_length_c [7.9251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnBIF4]
_chemical_formula_sum '[Sn4 B4 I4 F16]'
_cell_volume [621.5816]
_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
[
  Sn  Sn0  4  0.1928  0.0000  0.1827  1
  B  B1  4  0.1406  0.5000  0.2610  1
  I  I2  4  0.0398  0.0000  0.7698  1
  F  F3  8  0.1665  0.3406  0.1718  1
  F  F4  4  0.0201  0.5000  0.2434  1
  F  F5  4  0.2253  0.5000  0.4479  1
]