data_[Sn12S3F18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8552]
_cell_length_b [8.8552]
_cell_length_c [9.8903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sn4SF6]
_chemical_formula_sum '[Sn12 S3 F18]'
_cell_volume [671.6344]
_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  0.1676  0.3381  0.8372  1
  Sn  Sn1  3  0.0000  0.0000  0.5094  1
  S  S2  3  0.0000  0.0000  0.0798  1
  F  F3  9  0.0172  0.7262  0.5933  1
  F  F4  9  0.1613  0.4535  0.0370  1
]