data_[K16Ti8Se24]
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/c]
_cell_length_a [7.3113]
_cell_length_b [13.8718]
_cell_length_c [15.9449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TiSe3]
_chemical_formula_sum '[K16 Ti8 Se24]'
_cell_volume [1616.6300]
_cell_formula_units_Z [8]
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  8  0.2336  0.1977  0.8467  1
  K  K1  8  0.2473  0.1095  0.4309  1
  Ti  Ti2  8  0.2422  0.4965  0.8370  1
  Se  Se3  8  0.2167  0.3375  0.3618  1
  Se  Se4  8  0.2376  0.0958  0.0401  1
  Se  Se5  4  0.0000  0.0422  0.2500  1
  Se  Se6  4  0.0000  0.4209  0.7500  1
]