data_[Y4Fe36Ge16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0331]
_cell_length_b [8.0331]
_cell_length_c [11.8102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [YFe9Ge4]
_chemical_formula_sum '[Y4 Fe36 Ge16]'
_cell_volume [762.1227]
_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
[
  Y  Y0  4  0.0000  0.0000  0.2500  1
  Fe  Fe1  16  0.0631  0.1995  0.0000  1
  Fe  Fe2  16  0.1135  0.3865  0.1754  1
  Fe  Fe3  4  0.0000  0.5000  0.0000  1
  Ge  Ge4  16  0.1812  0.3188  0.3724  1
]