data_[Tl4V4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4256]
_cell_length_b [7.8886]
_cell_length_c [7.0107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlVI3]
_chemical_formula_sum '[Tl4 V4 I12]'
_cell_volume [726.7926]
_cell_formula_units_Z [4]
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  4  0.1601  0.5000  0.2290  1
  V  V1  2  0.0000  0.0000  0.0000  1
  V  V2  2  0.0000  0.0000  0.5000  1
  I  I3  8  0.0850  0.2436  0.7859  1
  I  I4  4  0.1687  0.0000  0.3197  1
]