data_[Sc16U16Ir16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  U  1.3800  1.7500  0.9913
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [2.9338]
_cell_length_b [10.8389]
_cell_length_c [29.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [ScUIr]
_chemical_formula_sum '[Sc16 U16 Ir16]'
_cell_volume [952.2565]
_cell_formula_units_Z [16]
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  16  0.0000  0.1238  0.0000  1
  U  U1  16  0.0000  0.0000  0.1576  1
  Ir  Ir2  16  0.0000  0.0000  0.4272  1
]