data_[Zr2Sc1Ru3]
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 [P4/mmm]
_cell_length_a [3.2694]
_cell_length_b [3.2694]
_cell_length_c [9.7307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr2ScRu3]
_chemical_formula_sum '[Zr2 Sc1 Ru3]'
_cell_volume [104.0131]
_cell_formula_units_Z [1]
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  2  0.5000  0.5000  0.1707  1.0
  Sc  Sc1  1  0.5000  0.5000  0.5000  1.0
  Ru  Ru2  2  0.0000  0.0000  0.3319  1.0
  Ru  Ru3  1  0.0000  0.0000  0.0000  1.0
]