data_[Zr10Sc2Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.6152]
_cell_length_b [13.8792]
_cell_length_c [6.5320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr5ScRu6]
_chemical_formula_sum '[Zr10 Sc2 Ru12]'
_cell_volume [418.4079]
_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
[
  Zr  Zr0  4  0.0000  0.3338  0.5000  1
  Zr  Zr1  4  0.0000  0.3352  0.0000  1
  Zr  Zr2  2  0.0000  0.0000  0.5000  1
  Sc  Sc3  2  0.0000  0.0000  0.0000  1
  Ru  Ru4  8  0.0000  0.1673  0.2501  1
  Ru  Ru5  4  0.0000  0.5000  0.2513  1
]