data_[Ru1Cl5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8027]
_cell_length_b [17.2896]
_cell_length_c [17.2896]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RuCl5]
_chemical_formula_sum '[Ru1 Cl5]'
_cell_volume [1761.0756]
_cell_formula_units_Z [1]
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  1  0.8501  0.9957  0.5019  1
  Cl  Cl1  1  0.1605  0.0256  0.4755  1
  Cl  Cl2  1  0.6054  0.9333  0.5418  1
  Cl  Cl3  1  0.6789  0.0806  0.4658  1
  Cl  Cl4  1  0.8573  0.8693  0.3660  1
  Cl  Cl5  1  0.8974  0.0955  0.6491  1
]