data_[Cs4Sn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8742]
_cell_length_b [13.6224]
_cell_length_c [7.3506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSnSe3]
_chemical_formula_sum '[Cs4 Sn4 Se12]'
_cell_volume [779.0901]
_cell_formula_units_Z [4]
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  4  0.2465  0.0623  0.7404  1
  Sn  Sn1  4  0.2947  0.7188  0.8760  1
  Se  Se2  4  0.0420  0.6734  0.4162  1
  Se  Se3  4  0.2283  0.5512  0.7353  1
  Se  Se4  4  0.4998  0.6894  0.1854  1
]