data_[K4Na4Ti4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2997]
_cell_length_b [14.1448]
_cell_length_c [6.8579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KNaTiSe3]
_chemical_formula_sum '[K4 Na4 Ti4 Se12]'
_cell_volume [692.0538]
_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  0.2459  0.7500  1.0
  Na  Na1  4  0.0000  0.4208  0.2500  1.0
  Ti  Ti2  4  0.0000  0.0519  0.2500  1.0
  Se  Se3  8  0.2247  0.9588  0.4995  1.0
  Se  Se4  4  0.0000  0.2192  0.2500  1.0
]