data_[Ba2Y6Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.1949]
_cell_length_b [7.9583]
_cell_length_c [6.7289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaY3Ru]
_chemical_formula_sum '[Ba2 Y6 Ru2]'
_cell_volume [331.7409]
_cell_formula_units_Z [2]
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  2  0.2500  0.0000  0.3121  1
  Y  Y1  4  0.2500  0.2610  0.8245  1
  Y  Y2  2  0.2500  0.5000  0.3423  1
  Ru  Ru3  2  0.0000  0.5000  0.0000  1
]