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 [Cm]
_cell_length_a [16.9510]
_cell_length_b [3.6911]
_cell_length_c [8.0117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KVSe2]
_chemical_formula_sum '[K4 V4 Se8]'
_cell_volume [495.7442]
_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  2  0.1613  0.0000  0.8388  1.0
  K  K1  2  0.4049  0.5000  0.0198  1.0
  V  V2  2  0.1336  0.0000  0.2796  1.0
  V  V3  2  0.2723  0.5000  0.4896  1.0
  Se  Se4  2  0.0696  0.5000  0.0877  1.0
  Se  Se5  2  0.1301  0.5000  0.4998  1.0
  Se  Se6  2  0.2752  0.0000  0.2600  1.0
  Se  Se7  2  0.3294  0.0000  0.6828  1.0
]