data_[Sc2Re4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Re  1.9000  1.3500  0.7125
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5504]
_cell_length_b [2.8813]
_cell_length_c [4.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScRe2Ru]
_chemical_formula_sum '[Sc2 Re4 Ru2]'
_cell_volume [127.6425]
_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  2  0.2684  0.5000  0.3283  1
  Re  Re1  2  0.2288  0.0000  0.8197  1
  Re  Re2  2  0.4862  0.5000  0.9376  1
  Ru  Ru3  2  0.0165  0.5000  0.4144  1
]