data_[Zn6Fe6]
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 [P2_1/m]
_cell_length_a [5.2036]
_cell_length_b [4.2095]
_cell_length_c [7.0004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZnFe]
_chemical_formula_sum '[Zn6 Fe6]'
_cell_volume [150.1685]
_cell_formula_units_Z [6]
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  2  0.1423  0.2500  0.5627  1
  Zn  Zn1  2  0.3113  0.2500  0.2269  1
  Zn  Zn2  2  0.4796  0.2500  0.8875  1
  Fe  Fe3  2  0.0175  0.7500  0.1066  1
  Fe  Fe4  2  0.1712  0.7500  0.7806  1
  Fe  Fe5  2  0.3615  0.7500  0.4473  1
]