data_[Zn8Fe16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [3.7274]
_cell_length_b [3.7274]
_cell_length_c [21.2789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ZnFe2]
_chemical_formula_sum '[Zn8 Fe16]'
_cell_volume [295.6457]
_cell_formula_units_Z [8]
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
[
  Zn  Zn0  8  0.0000  0.0000  0.0827  1.0
  Fe  Fe1  8  0.0000  0.0000  0.2507  1.0
  Fe  Fe2  8  0.0000  0.0000  0.4191  1.0
]