data_ZnFe4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe4Cl
_chemical_formula_sum   'Zn1 Fe4 Cl1'
_cell_volume   87.87
_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  0.29  0.29  0.29  1.0
  Fe  Fe1  1  0.4  0.4  0.66  1.0
  Fe  Fe2  1  0.4  0.66  0.4  1.0
  Fe  Fe3  1  0.66  0.4  0.4  1.0
  Fe  Fe4  1  0.66  0.66  0.66  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZnFe4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnFe4Cl
_chemical_formula_sum   'Zn3 Fe12 Cl3'
_cell_volume   263.62
_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  0.71  1.0
  Fe  Fe1  9  0.09  0.18  0.52  1.0
  Fe  Fe2  3  0.0  0.0  0.34  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Zn Fe Fe Fe Fe Cl
Zn Fe Fe Fe Fe Cl 0 2 o - o 0 2 o o o 0 5 o o + 0 5 o + o 0 5 + o o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 o - o 0 4 o o - 0 1 o o - 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + o + 1 5 o + + 1 5 o o + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 o + + 2 5 o + o 3 4 o o o 3 5 + + o 3 5 + o + 3 5 + o o 4 5 + + o 4 5 + o + 4 5 o + + 
Fe4ZnCl crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1), two equivalent Zn(1), and one Cl(1) atom. Both Fe(1)-Fe(1) bond lengths are 1.32 Å. There is one shorter (2.46 Å) and one longer (2.74 Å) Fe(1)-Zn(1) bond length. The Fe(1)-Cl(1) bond length is 2.81 Å. In the second Fe site, Fe(2) is bonded in a distorted trigonal planar geometry to three equivalent Zn(1) and three equivalent Cl(1) atoms. All Fe(2)-Zn(1) bond lengths are 2.91 Å. All Fe(2)-Cl(1) bond lengths are 2.88 Å. Zn(1) is bonded to three equivalent Fe(2), six equivalent Fe(1), and three equivalent Cl(1) atoms to form a mixture of distorted corner and edge-sharing ZnFe9Cl3 cuboctahedra. All Zn(1)-Cl(1) bond lengths are 2.92 Å. Cl(1) is bonded in a 9-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and three equivalent Zn(1) atoms.