data_[K2Li2Ti2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6900]
_cell_length_b [3.8366]
_cell_length_c [9.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KLiTiSe3]
_chemical_formula_sum '[K2 Li2 Ti2 Se6]'
_cell_volume [297.4637]
_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  0.2272  0.2500  0.2608  1.0
  Li  Li1  2  0.0754  0.2500  0.6053  1.0
  Ti  Ti2  2  0.3190  0.7500  0.8405  1.0
  Se  Se3  2  0.1310  0.2500  0.8748  1.0
  Se  Se4  2  0.2350  0.7500  0.5626  1.0
  Se  Se5  2  0.4671  0.7500  0.1384  1.0
]