data_[Tl1V1Hg1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [P1]
_cell_length_a [7.0408]
_cell_length_b [7.6183]
_cell_length_c [7.7785]
_cell_angle_alpha [77.4211]
_cell_angle_beta [76.8713]
_cell_angle_gamma [64.8073]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlVHgBr6]
_chemical_formula_sum '[Tl1 V1 Hg1 Br6]'
_cell_volume [364.1894]
_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
[
  Tl  Tl0  1  0.2385  0.3571  0.5238  1.0
  V  V1  1  0.4985  0.7776  0.4848  1.0
  Hg  Hg2  1  0.1153  0.9078  0.0056  1.0
  Br  Br3  1  0.1311  0.8263  0.5518  1.0
  Br  Br4  1  0.2536  0.5508  0.0842  1.0
  Br  Br5  1  0.5421  0.9893  0.2198  1.0
  Br  Br6  1  0.5619  0.8870  0.7235  1.0
  Br  Br7  1  0.7043  0.4390  0.4655  1.0
  Br  Br8  1  0.9547  0.2654  0.9412  1.0
]