data_[Cs1V1Hg2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P-1]
_cell_length_a [6.8137]
_cell_length_b [7.7839]
_cell_length_c [9.3806]
_cell_angle_alpha [71.1763]
_cell_angle_beta [83.6441]
_cell_angle_gamma [89.4379]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsV(HgBr4)2]
_chemical_formula_sum '[Cs1 V1 Hg2 Br8]'
_cell_volume [467.8377]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.5000  1.0
  V  V1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.4735  0.0262  0.7179  1.0
  Br  Br3  2  0.1175  0.9950  0.2542  1.0
  Br  Br4  2  0.2145  0.2727  0.8636  1.0
  Br  Br5  2  0.2814  0.7886  0.9523  1.0
  Br  Br6  2  0.4970  0.2671  0.4516  1.0
]