data_[Cs12Se2S2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2241]
_cell_length_b [9.4274]
_cell_length_c [9.4836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs6SeSI2]
_chemical_formula_sum '[Cs12 Se2 S2 I4]'
_cell_volume [1188.2527]
_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
[
  Cs  Cs0  8  0.0683  0.2529  0.8231  1.0
  Cs  Cs1  4  0.2443  0.5000  0.3606  1.0
  Se  Se2  2  0.0000  0.0000  0.5000  1.0
  S  S3  2  0.0000  0.5000  0.0000  1.0
  I  I4  4  0.2478  0.0000  0.2227  1.0
]