data_[K2V2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5344]
_cell_length_b [8.2783]
_cell_length_c [8.3678]
_cell_angle_alpha [118.1956]
_cell_angle_beta [98.3918]
_cell_angle_gamma [92.2590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KVSe4]
_chemical_formula_sum '[K2 V2 Se8]'
_cell_volume [331.6721]
_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  0.2421  0.7122  0.3635  1
  V  V1  2  0.2673  0.9700  0.0071  1
  Se  Se2  2  0.0574  0.0984  0.2721  1
  Se  Se3  2  0.2086  0.6320  0.9250  1
  Se  Se4  2  0.3516  0.1155  0.8131  1
  Se  Se5  2  0.4921  0.7121  0.7619  1
]