data_[Cs4K4Sn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3221]
_cell_length_b [10.4937]
_cell_length_c [10.8789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsKSnSe3]
_chemical_formula_sum '[Cs4 K4 Sn4 Se12]'
_cell_volume [1043.3494]
_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  0.2367  0.0000  0.0722  1.0
  K  K1  4  0.0000  0.3006  0.5000  1.0
  Sn  Sn2  4  0.0440  0.0000  0.6787  1.0
  Se  Se3  8  0.0505  0.2016  0.7983  1.0
  Se  Se4  4  0.2026  0.0000  0.5005  1.0
]