data_[Tl1V1H1Cl6]
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
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5700]
_cell_length_b [6.7028]
_cell_length_c [7.1020]
_cell_angle_alpha [87.4655]
_cell_angle_beta [76.9429]
_cell_angle_gamma [64.4825]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlVHCl6]
_chemical_formula_sum '[Tl1 V1 H1 Cl6]'
_cell_volume [274.4470]
_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  0.9559  0.9883  0.0260  1.0
  V  V1  1  0.7357  0.6074  0.5934  1.0
  H  H2  1  0.2183  0.2981  0.2421  1.0
  Cl  Cl3  1  0.0161  0.3805  0.7293  1.0
  Cl  Cl4  1  0.0326  0.6198  0.3276  1.0
  Cl  Cl5  1  0.3360  0.0811  0.1894  1.0
  Cl  Cl6  1  0.4582  0.5943  0.8485  1.0
  Cl  Cl7  1  0.6205  0.4711  0.3886  1.0
  Cl  Cl8  1  0.6266  0.9596  0.6552  1.0
]