data_[K4V4Se8]
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 [Pna2_1]
_cell_length_a [6.8311]
_cell_length_b [10.6694]
_cell_length_c [6.7331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KVSe2]
_chemical_formula_sum '[K4 V4 Se8]'
_cell_volume [490.7352]
_cell_formula_units_Z [4]
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  0.0213  0.1251  0.4521  1.0
  V  V1  4  0.0508  0.3745  0.0085  1.0
  Se  Se2  4  0.0338  0.4262  0.3574  1.0
  Se  Se3  4  0.1124  0.8219  0.4319  1.0
]