data_[K2Sc4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.5030]
_cell_length_b [5.2104]
_cell_length_c [10.7558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [KSc2Ru]
_chemical_formula_sum '[K2 Sc4 Ru2]'
_cell_volume [196.3166]
_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
[
  K  K0  2  0.0000  0.0000  0.4580  1
  Sc  Sc1  2  0.0000  0.0000  0.0459  1
  Sc  Sc2  2  0.0000  0.5000  0.7878  1
  Ru  Ru3  2  0.0000  0.5000  0.2083  1
]