data_[Ba20Ru8Cl4O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.1188]
_cell_length_b [10.7617]
_cell_length_c [18.3269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba5Ru2ClO9]
_chemical_formula_sum '[Ba20 Ru8 Cl4 O36]'
_cell_volume [1206.7945]
_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
[
  Ba  Ba0  4  0.0000  0.1581  0.5184  1
  Ba  Ba1  4  0.0000  0.1679  0.7464  1
  Ba  Ba2  4  0.0000  0.1707  0.9737  1
  Ba  Ba3  4  0.0000  0.4903  0.8436  1
  Ba  Ba4  4  0.0000  0.4927  0.1488  1
  Ru  Ru5  4  0.0000  0.1612  0.3212  1
  Ru  Ru6  4  0.0000  0.1738  0.1710  1
  Cl  Cl7  4  0.0000  0.4574  0.4960  1
  O  O8  8  0.2258  0.2604  0.1146  1
  O  O9  8  0.2262  0.0932  0.2439  1
  O  O10  8  0.2359  0.2261  0.3812  1
  O  O11  4  0.0000  0.0032  0.3760  1
  O  O12  4  0.0000  0.0274  0.1092  1
  O  O13  4  0.0000  0.3170  0.2506  1
]