data_[Zr4Zn4Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.7020]
_cell_length_b [6.7020]
_cell_length_c [3.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Zr2Zn2Fe]
_chemical_formula_sum '[Zr4 Zn4 Fe2]'
_cell_volume [172.3418]
_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
[
  Zr  Zr0  4  0.1767  0.6767  0.5000  1
  Zn  Zn1  4  0.1296  0.3704  0.0000  1
  Fe  Fe2  2  0.0000  0.0000  0.0000  1
]