data_[Tl1V1Cu1I6]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1630]
_cell_length_b [7.2576]
_cell_length_c [7.5283]
_cell_angle_alpha [91.8502]
_cell_angle_beta [93.7530]
_cell_angle_gamma [115.4201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlVCuI6]
_chemical_formula_sum '[Tl1 V1 Cu1 I6]'
_cell_volume [351.9232]
_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  0.0080  0.9779  0.0037  1.0
  V  V1  1  0.6736  0.3218  0.5089  1.0
  Cu  Cu2  1  0.3655  0.7021  0.4690  1.0
  I  I3  1  0.3669  0.0200  0.6776  1.0
  I  I4  1  0.3836  0.3836  0.2748  1.0
  I  I5  1  0.6116  0.6256  0.7109  1.0
  I  I6  1  0.6422  0.0125  0.2759  1.0
  I  I7  1  0.9671  0.3521  0.7597  1.0
  I  I8  1  0.9814  0.6047  0.3195  1.0
]