data_[V2S4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7503]
_cell_length_b [6.7548]
_cell_length_c [8.3077]
_cell_angle_alpha [88.5610]
_cell_angle_beta [67.6176]
_cell_angle_gamma [62.8623]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V(SI)2]
_chemical_formula_sum '[V2 S4 I4]'
_cell_volume [306.5814]
_cell_formula_units_Z [2]
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  2  0.1193  0.1188  0.9999  1.0
  S  S1  2  0.1316  0.9564  0.7424  1.0
  S  S2  2  0.1887  0.7756  0.1044  1.0
  I  I3  2  0.2403  0.4291  0.7872  1.0
  I  I4  2  0.3559  0.1674  0.2128  1.0
]