data_[Sn2Bi2S4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4854]
_cell_length_b [4.1906]
_cell_length_c [10.4688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SnBiS2I]
_chemical_formula_sum '[Sn2 Bi2 S4 I2]'
_cell_volume [350.3960]
_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  2  0.2172  0.2500  0.5416  1
  Bi  Bi1  2  0.2794  0.7500  0.9524  1
  S  S2  2  0.0989  0.7500  0.6402  1
  S  S3  2  0.4161  0.2500  0.8531  1
  I  I4  2  0.1957  0.2500  0.1552  1
]