data_[Sc8Ge8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0496]
_cell_length_b [4.1614]
_cell_length_c [9.8043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Ge2Ir]
_chemical_formula_sum '[Sc8 Ge8 Ir4]'
_cell_volume [368.9364]
_cell_formula_units_Z [4]
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  0.0054  0.0000  0.3272  1.0
  Sc  Sc1  4  0.1835  0.0000  0.1179  1.0
  Ge  Ge2  4  0.0323  0.5000  0.8868  1.0
  Ge  Ge3  4  0.1437  0.5000  0.5531  1.0
  Ir  Ir4  4  0.2228  0.5000  0.3316  1.0
]