data_[K4V4Br4Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6744]
_cell_length_b [9.0941]
_cell_length_c [8.5289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KVBrCl4]
_chemical_formula_sum '[K4 V4 Br4 Cl16]'
_cell_volume [972.4839]
_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  0.1772  0.5000  0.7767  1
  V  V1  4  0.2175  0.5000  0.2757  1
  Br  Br2  4  0.1327  0.0000  0.8133  1
  Cl  Cl3  8  0.1539  0.2957  0.1307  1
  Cl  Cl4  4  0.0769  0.5000  0.3685  1
  Cl  Cl5  4  0.1691  0.0000  0.4552  1
]