data_[V4I12O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8715]
_cell_length_b [3.6678]
_cell_length_c [13.2965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VI3O]
_chemical_formula_sum '[V4 I12 O4]'
_cell_volume [654.0814]
_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
[
  V  V0  4  0.1206  0.0000  0.6905  1
  I  I1  4  0.0920  0.0000  0.4597  1
  I  I2  4  0.1044  0.0000  0.8753  1
  I  I3  4  0.1873  0.5000  0.2163  1
  O  O4  4  0.1168  0.5000  0.6846  1
]