data_[Sc10Mo2Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5126]
_cell_length_b [6.3898]
_cell_length_c [13.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc5MoRu6]
_chemical_formula_sum '[Sc10 Mo2 Ru12]'
_cell_volume [389.6581]
_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  4  0.0000  0.0000  0.3340  1
  Sc  Sc1  4  0.0000  0.5000  0.3313  1
  Sc  Sc2  2  0.0000  0.5000  0.0000  1
  Mo  Mo3  2  0.0000  0.0000  0.0000  1
  Ru  Ru4  8  0.0000  0.2428  0.1605  1
  Ru  Ru5  4  0.0000  0.2634  0.5000  1
]