data_[Ru4Se6I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.0016]
_cell_length_b [5.9526]
_cell_length_c [21.4916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ru2Se3I2]
_chemical_formula_sum '[Ru4 Se6 I4]'
_cell_volume [895.7125]
_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
[
  Ru  Ru0  4  0.1650  0.7442  0.0336  1
  Se  Se1  4  0.1380  0.8850  0.9274  1
  Se  Se2  2  0.0000  0.4081  0.0000  1
  I  I3  4  0.2108  0.3522  0.8488  1
]