data_[Sc2Al8Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.7134]
_cell_length_b [4.0116]
_cell_length_c [6.6959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ScAl4Ru]
_chemical_formula_sum '[Sc2 Al8 Ru2]'
_cell_volume [207.1895]
_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
[
  Sc  Sc0  2  0.2500  0.0000  0.3812  1.0
  Al  Al1  4  0.0618  0.5000  0.6852  1.0
  Al  Al2  2  0.0000  0.0000  0.0000  1.0
  Al  Al3  2  0.2500  0.5000  0.0514  1.0
  Ru  Ru4  2  0.2500  0.0000  0.7950  1.0
]