data_[Sc16Ag4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0880]
_cell_length_b [4.8659]
_cell_length_c [6.5032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8Ag2Ir]
_chemical_formula_sum '[Sc16 Ag4 Ir2]'
_cell_volume [479.0717]
_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  4  0.0253  0.0000  0.7913  1.0
  Sc  Sc1  4  0.0943  0.5000  0.4336  1.0
  Sc  Sc2  4  0.1617  0.5000  0.9600  1.0
  Sc  Sc3  4  0.1941  0.0000  0.2898  1.0
  Ag  Ag4  4  0.1816  0.0000  0.6985  1.0
  Ir  Ir5  2  0.0000  0.5000  0.0000  1.0
]