data_[Zn3Fe1]
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 [Pmm2]
_cell_length_a [2.7069]
_cell_length_b [4.3178]
_cell_length_c [4.7125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Zn3Fe]
_chemical_formula_sum '[Zn3 Fe1]'
_cell_volume [55.0788]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.3201  1.0
  Zn  Zn1  1  0.5000  0.0000  0.5026  1.0
  Zn  Zn2  1  0.5000  0.5000  0.8427  1.0
  Fe  Fe3  1  0.0000  0.0000  0.0013  1.0
]