data_ZnFe4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe4Sn
_chemical_formula_sum   'Zn1 Fe4 Sn1'
_cell_volume   83.1
_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  Zn5  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.33  0.33  0.59  1.0
  Fe  Fe1  1  0.33  0.59  0.33  1.0
  Fe  Fe2  1  0.59  0.33  0.33  1.0
  Fe  Fe3  1  0.59  0.59  0.59  1.0
  Sn  Sn4  1  0.2  0.2  0.2  1.0

data_ZnFe4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnFe4Sn
_chemical_formula_sum   'Zn3 Fe12 Sn3'
_cell_volume   249.31
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Fe  Fe1  9  0.09  0.17  0.58  1.0
  Fe  Fe2  3  0.0  0.0  0.41  1.0
  Sn  Sn3  3  0.0  0.0  0.8  1.0

Zn Fe Fe Fe Fe Sn
Zn Fe Fe Fe Fe Sn 0 3 - o o 0 2 o - o 0 1 o o - 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o o 4 5 + o o 4 5 o + o 4 5 o o + 
Fe4ZnSn crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Fe(1), one Zn(1), and one Sn(1) atom. The Fe(1)-Fe(2) bond length is 2.19 Å. Both Fe(1)-Fe(1) bond lengths are 1.27 Å. The Fe(1)-Zn(1) bond length is 2.34 Å. The Fe(1)-Sn(1) bond length is 2.47 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Fe(1), three equivalent Zn(1), and three equivalent Sn(1) atoms. All Fe(2)-Zn(1) bond lengths are 2.96 Å. All Fe(2)-Sn(1) bond lengths are 2.93 Å. Zn(1) is bonded in a 4-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and one Sn(1) atom. The Zn(1)-Sn(1) bond length is 2.34 Å. Sn(1) is bonded in a 4-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and one Zn(1) atom.