data_[Sc9Zn24Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.1332]
_cell_length_b [5.1332]
_cell_length_c [25.5193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sc3Zn8Ru]
_chemical_formula_sum '[Sc9 Zn24 Ru3]'
_cell_volume [582.3388]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3781  1.0
  Sc  Sc1  3  0.0000  0.0000  0.5044  1.0
  Sc  Sc2  3  0.0000  0.0000  0.9876  1.0
  Zn  Zn3  9  0.0004  0.5002  0.9352  1.0
  Zn  Zn4  9  0.0040  0.5020  0.4398  1.0
  Zn  Zn5  3  0.0000  0.0000  0.1879  1.0
  Zn  Zn6  3  0.0000  0.0000  0.6870  1.0
  Ru  Ru7  3  0.0000  0.0000  0.8800  1.0
]