data_[Sn6As2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2599]
_cell_length_b [12.6722]
_cell_length_c [19.5564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sn3AsI3]
_chemical_formula_sum '[Sn6 As2 I6]'
_cell_volume [1799.1636]
_cell_formula_units_Z [2]
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  0.4162  0.1200  0.3910  1
  Sn  Sn1  2  0.4563  0.0000  0.6240  1
  As  As2  2  0.1074  0.0000  0.5935  1
  I  I3  4  0.0835  0.3392  0.5201  1
  I  I4  2  0.0957  0.0000  0.4601  1
]