data_[K2Ti3Se3]
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 [P2/m]
_cell_length_a [3.6469]
_cell_length_b [3.6568]
_cell_length_c [16.1346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2(TiSe)3]
_chemical_formula_sum '[K2 Ti3 Se3]'
_cell_volume [215.1726]
_cell_formula_units_Z [1]
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  0.3333  0.0000  0.1258  1
  Ti  Ti1  2  0.0065  0.5000  0.6478  1
  Ti  Ti2  1  0.5000  0.0000  0.5000  1
  Se  Se3  2  0.4955  0.0000  0.3221  1
  Se  Se4  1  0.0000  0.5000  0.5000  1
]