data_[Sc2In2Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2098]
_cell_length_b [3.1294]
_cell_length_c [4.5680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScInRu2]
_chemical_formula_sum '[Sc2 In2 Ru4]'
_cell_volume [136.1563]
_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  0.0111  0.5000  0.5448  1.0
  In  In1  2  0.2344  0.5000  0.1967  1.0
  Ru  Ru2  2  0.2678  0.0000  0.7189  1.0
  Ru  Ru3  2  0.4867  0.5000  0.0396  1.0
]