data_[Sn12Se3F18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.9045]
_cell_length_b [8.9045]
_cell_length_c [10.1234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sn4SeF6]
_chemical_formula_sum '[Sn12 Se3 F18]'
_cell_volume [695.1407]
_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  9  0.1680  0.8293  0.8214  1.0
  Sn  Sn1  3  0.0000  0.0000  0.4961  1.0
  Se  Se2  3  0.0000  0.0000  0.9240  1.0
  F  F3  9  0.0441  0.2151  0.6321  1.0
  F  F4  9  0.0623  0.6809  0.0759  1.0
]