data_[V4Se4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3842]
_cell_length_b [5.0819]
_cell_length_c [7.6259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VSeI]
_chemical_formula_sum '[V4 Se4 I4]'
_cell_volume [363.4722]
_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  0.1064  0.2069  0.6059  1
  Se  Se1  4  0.0728  0.7254  0.6438  1
  I  I2  4  0.3194  0.2385  0.3664  1
]