data_[Ba2Sc2Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1621]
_cell_length_b [4.4810]
_cell_length_c [11.9555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaScRu2]
_chemical_formula_sum '[Ba2 Sc2 Ru4]'
_cell_volume [222.9740]
_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  0.0000  0.5000  0.2838  1
  Sc  Sc1  2  0.0000  0.0000  0.5271  1
  Ru  Ru2  2  0.0000  0.0000  0.0503  1
  Ru  Ru3  2  0.0000  0.5000  0.6388  1
]