data_[Ba4Sn24Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.1979]
_cell_length_b [26.6320]
_cell_length_c [4.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(Sn2Ru)3]
_chemical_formula_sum '[Ba4 Sn24 Ru12]'
_cell_volume [980.5232]
_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  0.4106  0.7500  1.0
  Sn  Sn1  8  0.1914  0.0473  0.7500  1.0
  Sn  Sn2  8  0.1931  0.3241  0.2500  1.0
  Sn  Sn3  4  0.0000  0.1353  0.2500  1.0
  Sn  Sn4  4  0.0000  0.2485  0.7500  1.0
  Ru  Ru5  8  0.1876  0.2168  0.2500  1.0
  Ru  Ru6  4  0.0000  0.0378  0.2500  1.0
]