data_[K5V3Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [12.6789]
_cell_length_b [12.6789]
_cell_length_c [3.8653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [K5(VCl4)3]
_chemical_formula_sum '[K5 V3 Cl12]'
_cell_volume [538.1171]
_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  3  0.0000  0.7154  0.0000  1
  K  K1  2  0.3333  0.6667  0.0000  1
  V  V2  3  0.0000  0.3299  0.5000  1
  Cl  Cl3  6  0.2160  0.7776  0.5000  1
  Cl  Cl4  3  0.0000  0.2009  0.0000  1
  Cl  Cl5  3  0.0000  0.4553  0.0000  1
]