data_[K2V2Hg2Br12]
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
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.7563]
_cell_length_b [17.4888]
_cell_length_c [6.4358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KVHgBr6]
_chemical_formula_sum '[K2 V2 Hg2 Br12]'
_cell_volume [837.6360]
_cell_formula_units_Z [2]
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  0.0000  0.6821  0.5000  1
  V  V1  2  0.0000  0.2523  0.5000  1
  Hg  Hg2  2  0.0000  0.0368  0.0000  1
  Br  Br3  4  0.1870  0.1716  0.7749  1
  Br  Br4  4  0.1951  0.3238  0.3495  1
  Br  Br5  4  0.2008  0.5194  0.7427  1
]