data_[Sn5I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [11.1126]
_cell_length_b [11.1126]
_cell_length_c [17.1599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Sn5I7]
_chemical_formula_sum '[Sn5 I7]'
_cell_volume [1835.1822]
_cell_formula_units_Z [1]
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  3  0.0000  0.7031  0.4366  1
  Sn  Sn1  2  0.3333  0.6667  0.4519  1
  I  I2  6  0.2060  0.4183  0.5589  1
  I  I3  1  0.0000  0.0000  0.4330  1
]