data_[Cs4Sn4Se8]
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 [Pna2_1]
_cell_length_a [7.1777]
_cell_length_b [11.1751]
_cell_length_c [8.1382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsSnSe2]
_chemical_formula_sum '[Cs4 Sn4 Se8]'
_cell_volume [652.7793]
_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  0.0999  0.6248  0.9723  1.0
  Sn  Sn1  4  0.0282  0.1263  0.9894  1.0
  Se  Se2  4  0.0945  0.9334  0.1655  1.0
  Se  Se3  4  0.1994  0.3214  0.1226  1.0
]