data_[Sn4P4I2]
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 [C2/m]
_cell_length_a [9.8788]
_cell_length_b [4.2593]
_cell_length_c [7.2094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn2P2I]
_chemical_formula_sum '[Sn4 P4 I2]'
_cell_volume [294.4623]
_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  0.2407  0.5000  0.7395  1.0
  P  P1  4  0.1114  0.0000  0.5379  1.0
  I  I2  2  0.0000  0.5000  0.0000  1.0
]