data_[K6V6Br18]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.2838]
_cell_length_b [13.2838]
_cell_length_c [5.7527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [KVBr3]
_chemical_formula_sum '[K6 V6 Br18]'
_cell_volume [879.1056]
_cell_formula_units_Z [6]
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  6  0.0041  0.6658  0.2500  1
  V  V1  4  0.3333  0.6667  0.9358  1
  V  V2  2  0.0000  0.0000  0.0000  1
  Br  Br3  6  0.0418  0.1812  0.2500  1
  Br  Br4  6  0.1616  0.5324  0.2500  1
  Br  Br5  6  0.1836  0.7104  0.7500  1
]