data_[Sn8P4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.8544]
_cell_length_b [5.8544]
_cell_length_c [14.6555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sn4P2I]
_chemical_formula_sum '[Sn8 P4 I2]'
_cell_volume [502.3024]
_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  0.0000  0.0000  0.2529  1
  Sn  Sn1  4  0.0000  0.5000  0.0000  1
  P  P2  4  0.0000  0.0000  0.4262  1
  I  I3  2  0.0000  0.0000  0.0000  1
]