data_[K4Ti2Nb4Se12]
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
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3785]
_cell_length_b [11.0193]
_cell_length_c [8.2836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ti(NbSe3)2]
_chemical_formula_sum '[K4 Ti2 Nb4 Se12]'
_cell_volume [568.8843]
_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  4  0.0000  0.1796  0.0000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.5000  1.0
  Nb  Nb2  4  0.0000  0.3667  0.5000  1.0
  Se  Se3  8  0.2160  0.1694  0.6809  1.0
  Se  Se4  4  0.2428  0.5000  0.7160  1.0
]