data_[Sc114Ru26]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [14.4134]
_cell_length_b [14.4134]
_cell_length_c [14.4134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Sc57Ru13]
_chemical_formula_sum '[Sc114 Ru26]'
_cell_volume [2994.3579]
_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  24  0.1147  0.1800  0.2918  1
  Sc  Sc1  24  0.2024  0.3880  0.3099  1
  Sc  Sc2  12  0.0000  0.1753  0.1096  1
  Sc  Sc3  12  0.0000  0.3237  0.3968  1
  Sc  Sc4  12  0.1083  0.1331  0.5000  1
  Sc  Sc5  12  0.3214  0.3917  0.5000  1
  Sc  Sc6  6  0.0000  0.0000  0.3625  1
  Sc  Sc7  6  0.0000  0.5000  0.2721  1
  Sc  Sc8  6  0.1265  0.5000  0.5000  1
  Ru  Ru9  12  0.0000  0.3332  0.2028  1
  Ru  Ru10  12  0.1668  0.2998  0.5000  1
  Ru  Ru11  1  0.0000  0.0000  0.0000  1
  Ru  Ru12  1  0.5000  0.5000  0.5000  1
]