data_[Ba12Zr3Ru9O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Ru  2.2000  1.3000  0.6610
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8854]
_cell_length_b [5.8854]
_cell_length_c [29.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4Zr(RuO4)3]
_chemical_formula_sum '[Ba12 Zr3 Ru9 O36]'
_cell_volume [877.0118]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1285  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2866  1.0
  Zr  Zr2  3  0.0000  0.0000  0.0000  1.0
  Ru  Ru3  6  0.0000  0.0000  0.4126  1.0
  Ru  Ru4  3  -0.0000  -0.0000  0.5000  1.0
  O  O5  18  0.0067  0.5034  0.2923  1.0
  O  O6  18  0.0224  0.5112  0.1231  1.0
]