data_Zn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   2.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Fe
_chemical_formula_sum   'Zn6 Fe3'
_cell_volume   120.62
_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
  Zn  Zn3  1  0.9  0.91  0.3  1.0
  Zn  Zn4  1  0.69  1.0  0.0  1.0
  Zn  Zn5  1  0.2  0.0  0.3  1.0
  Zn  Zn6  1  0.56  0.44  0.3  1.0
  Zn  Zn7  1  0.62  0.0  0.0  1.0
  Zn  Zn8  1  0.36  0.35  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.23  0.3  1.0
  Fe  Fe2  1  0.66  0.12  0.3  1.0

data_Zn2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   7.33
_cell_length_c   7.33
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Fe
_chemical_formula_sum   'Zn6 Fe3'
_cell_volume   120.62
_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
  Zn  Zn0  1  0.0  0.62  0.0  1.0
  Zn  Zn1  1  0.0  0.36  0.35  1.0
  Zn  Zn2  1  0.0  0.69  1.0  1.0
  Zn  Zn3  1  0.3  0.2  0.0  1.0
  Zn  Zn4  1  0.3  0.56  0.44  1.0
  Zn  Zn5  1  0.3  0.9  0.91  1.0
  Fe  Fe6  1  0.0  0.0  0.0  1.0
  Fe  Fe7  1  0.3  0.0  0.23  1.0
  Fe  Fe8  1  0.3  0.66  0.12  1.0

Zn Zn Zn Zn Zn Zn Fe Fe Fe
Zn Zn Zn Zn Zn Zn Fe Fe Fe 0 6 + + o 0 2 + + o 0 7 + + o 1 4 o + o 1 7 + + o 1 8 o + o 2 6 o o o 3 5 o o o 4 8 o o o 5 7 o o o 6 7 o o o 7 8 - o o 