data_[K12Ti4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8222]
_cell_length_b [13.5745]
_cell_length_c [8.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3TiSe3]
_chemical_formula_sum '[K12 Ti4 Se12]'
_cell_volume [933.3232]
_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  0.1731  0.5000  1.0
  K  K1  4  0.0000  0.2652  0.0000  1.0
  K  K2  4  0.1075  0.5000  0.3626  1.0
  Ti  Ti3  4  0.1528  0.0000  0.1373  1.0
  Se  Se4  8  0.2095  0.3531  0.7275  1.0
  Se  Se5  4  0.1167  0.0000  0.8201  1.0
]