data_[Sc4Ge2Ir2]
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 [P2_1/m]
_cell_length_a [5.4934]
_cell_length_b [4.3590]
_cell_length_c [6.7333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc2GeIr]
_chemical_formula_sum '[Sc4 Ge2 Ir2]'
_cell_volume [149.4602]
_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  0.1801  0.7500  0.9250  1.0
  Sc  Sc1  2  0.2330  0.7500  0.4105  1.0
  Ge  Ge2  2  0.3242  0.2500  0.7165  1.0
  Ir  Ir3  2  0.3560  0.2500  0.2001  1.0
]