data_[K8Ti4Sn4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9278]
_cell_length_b [19.6732]
_cell_length_c [14.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2TiSnSe5]
_chemical_formula_sum '[K8 Ti4 Sn4 Se20]'
_cell_volume [1096.4449]
_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
[
  K  K0  4  0.0000  0.1198  0.6781  1.0
  K  K1  4  0.0000  0.1324  0.3084  1.0
  Ti  Ti2  4  0.0000  0.2225  0.0319  1.0
  Sn  Sn3  4  0.0000  0.4381  0.4315  1.0
  Se  Se4  4  0.0000  0.0484  0.0512  1.0
  Se  Se5  4  0.0000  0.2897  0.6457  1.0
  Se  Se6  4  0.0000  0.3077  0.4022  1.0
  Se  Se7  4  0.0000  0.3372  0.9969  1.0
  Se  Se8  4  0.0000  0.4977  0.2781  1.0
]