data_[V4Ru4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.3146]
_cell_length_b [4.3810]
_cell_length_c [5.8863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [VRuI]
_chemical_formula_sum '[V4 Ru4 I4]'
_cell_volume [265.9939]
_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  0.1174  0.2500  0.0000  1
  Ru  Ru1  4  0.0827  0.7370  0.2500  1
  I  I2  4  0.3207  0.5049  0.7500  1
]