data_[K6V3Br14]
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 [P3]
_cell_length_a [11.7986]
_cell_length_b [11.7986]
_cell_length_c [6.8692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [K6V3Br14]
_chemical_formula_sum '[K6 V3 Br14]'
_cell_volume [828.1367]
_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  0.1038  0.7981  0.7447  1
  K  K1  3  0.4617  0.0158  0.2238  1
  V  V2  1  0.0000  0.0000  0.1718  1
  V  V3  1  0.3333  0.6667  0.5408  1
  V  V4  1  0.6667  0.3333  0.6460  1
  Br  Br5  3  0.1206  0.5313  0.7531  1
  Br  Br6  3  0.2002  0.7444  0.3235  1
  Br  Br7  3  0.2162  0.0789  0.0323  1
  Br  Br8  3  0.4503  0.2492  0.5133  1
  Br  Br9  1  0.0000  0.0000  0.5268  1
  Br  Br10  1  0.6667  0.3333  0.9993  1
]