data_[Ba6Ru12]
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
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2676]
_cell_length_b [4.2676]
_cell_length_c [31.8016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaRu2]
_chemical_formula_sum '[Ba6 Ru12]'
_cell_volume [501.5889]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.1815  1
  Ba  Ba1  3  0.0000  0.0000  0.9782  1
  Ru  Ru2  3  0.0000  0.0000  0.0799  1
  Ru  Ru3  3  0.0000  0.0000  0.3735  1
  Ru  Ru4  3  0.0000  0.0000  0.4530  1
  Ru  Ru5  3  0.0000  0.0000  0.7465  1
]