data_[Ru4I4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1517]
_cell_length_b [5.4443]
_cell_length_c [11.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RuIF3]
_chemical_formula_sum '[Ru4 I4 F12]'
_cell_volume [384.6832]
_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
[
  Ru  Ru0  4  0.4842  0.5456  0.6198  1
  I  I1  4  0.0928  0.0803  0.9321  1
  F  F2  4  0.2194  0.1429  0.7583  1
  F  F3  4  0.4269  0.6423  0.1896  1
  F  F4  4  0.4360  0.7453  0.9456  1
]