data_[K2Ti2V2Se6]
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
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0204]
_cell_length_b [3.6322]
_cell_length_c [9.6662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTiVSe3]
_chemical_formula_sum '[K2 Ti2 V2 Se6]'
_cell_volume [284.8212]
_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  0.2146  0.2500  0.2458  1.0
  Ti  Ti1  2  0.3431  0.7500  0.8609  1.0
  V  V2  2  0.0778  0.2500  0.5983  1.0
  Se  Se3  2  0.1310  0.2500  0.8655  1.0
  Se  Se4  2  0.2331  0.7500  0.5437  1.0
  Se  Se5  2  0.4611  0.7500  0.1530  1.0
]