data_[K4Ti2Zn2Se8]
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
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [7.2813]
_cell_length_b [7.2813]
_cell_length_c [9.4936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [K2TiZnSe4]
_chemical_formula_sum '[K4 Ti2 Zn2 Se8]'
_cell_volume [503.3313]
_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
[
  K  K0  2  0.0000  0.0000  0.0000  1.0
  K  K1  2  0.0000  0.5000  0.2500  1.0
  Ti  Ti2  2  0.0000  0.0000  0.5000  1.0
  Zn  Zn3  2  0.0000  0.5000  0.7500  1.0
  Se  Se4  8  0.1545  0.7595  0.6283  1.0
]