data_[Ba52Ru40Br4O144]
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
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.2677]
_cell_length_b [11.7137]
_cell_length_c [20.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba13Ru10BrO36]
_chemical_formula_sum '[Ba52 Ru40 Br4 O144]'
_cell_volume [4783.0315]
_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  8  0.0942  0.2499  0.5646  1
  Ba  Ba1  8  0.1309  0.2470  0.7801  1
  Ba  Ba2  8  0.2193  0.2491  0.3194  1
  Ba  Ba3  4  0.0294  0.0000  0.6807  1
  Ba  Ba4  4  0.0298  0.5000  0.6806  1
  Ba  Ba5  4  0.0584  0.5000  0.8918  1
  Ba  Ba6  4  0.1192  0.0000  0.2145  1
  Ba  Ba7  4  0.1221  0.5000  0.2165  1
  Ba  Ba8  4  0.1558  0.0000  0.4352  1
  Ba  Ba9  4  0.1559  0.5000  0.4350  1
  Ru  Ru10  8  0.0418  0.2491  0.2511  1
  Ru  Ru11  8  0.0648  0.2503  0.3901  1
  Ru  Ru12  4  0.1847  0.5000  0.6101  1
  Ru  Ru13  4  0.1848  0.0000  0.6094  1
  Ru  Ru14  4  0.2082  0.5000  0.7495  1
  Ru  Ru15  4  0.2083  0.0000  0.7493  1
  Ru  Ru16  4  0.2500  0.2500  0.5000  1
  Ru  Ru17  2  0.0000  0.0000  0.5000  1
  Ru  Ru18  2  0.0000  0.5000  0.5000  1
  Br  Br19  4  0.0897  0.5000  0.0570  1
  O  O20  8  0.0065  0.1299  0.7915  1
  O  O21  8  0.0080  0.3700  0.7970  1
  O  O22  8  0.0218  0.2510  0.6742  1
  O  O23  8  0.0318  0.1233  0.4436  1
  O  O24  8  0.0318  0.3764  0.4437  1
  O  O25  8  0.0914  0.3640  0.3257  1
  O  O26  8  0.0918  0.1367  0.3253  1
  O  O27  8  0.1157  0.2500  0.2092  1
  O  O28  8  0.1571  0.3867  0.6745  1
  O  O29  8  0.1580  0.1123  0.6742  1
  O  O30  8  0.1583  0.2499  0.4435  1
  O  O31  8  0.2181  0.1265  0.5561  1
  O  O32  8  0.2182  0.3737  0.5566  1
  O  O33  8  0.2453  0.1217  0.2085  1
  O  O34  8  0.2457  0.3775  0.2096  1
  O  O35  4  0.0916  0.0000  0.5561  1
  O  O36  4  0.0919  0.5000  0.5563  1
  O  O37  4  0.1343  0.0000  0.7914  1
  O  O38  4  0.1353  0.5000  0.7983  1
  O  O39  4  0.2289  0.0000  0.3253  1
  O  O40  4  0.2295  0.5000  0.3261  1
]