data_[Gd9Fe6Ni21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9942]
_cell_length_b [4.9942]
_cell_length_c [24.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Gd3Fe2Ni7]
_chemical_formula_sum '[Gd9 Fe6 Ni21]'
_cell_volume [525.6346]
_cell_formula_units_Z [3]
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
[
  Gd  Gd0  6  0.0000  0.0000  0.1388  1
  Gd  Gd1  3  0.0000  0.0000  0.0000  1
  Fe  Fe2  6  0.0000  0.0000  0.3328  1
  Ni  Ni3  18  0.0011  0.5006  0.0812  1
  Ni  Ni4  3  -0.0000  -0.0000  0.5000  1
]