data_CrFe4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe4Cl
_chemical_formula_sum   'Cr1 Fe4 Cl1'
_cell_volume   78.98
_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
  Cr  Cr1  1  0.7  0.7  0.7  1.0
  Fe  Fe2  1  0.56  0.56  0.25  1.0
  Fe  Fe3  1  0.56  0.25  0.56  1.0
  Fe  Fe4  1  0.25  0.56  0.56  1.0
  Fe  Fe5  1  0.25  0.25  0.25  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_CrFe4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrFe4Cl
_chemical_formula_sum   'Cr3 Fe12 Cl3'
_cell_volume   236.94
_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
  Cr  Cr0  3  0.0  0.0  0.3  1.0
  Fe  Fe1  9  0.21  0.1  0.54  1.0
  Fe  Fe2  3  0.0  0.0  0.75  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Cr Fe Fe Fe Fe Cl
CrFe4Cl crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Cl(1) atoms. All Cr(1)-Fe(1) bond lengths are 2.17 Å. All Cr(1)-Cl(1) bond lengths are 2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Cr(1), two equivalent Fe(1), and three equivalent Cl(1) atoms. Both Fe(1)-Fe(1) bond lengths are 1.51 Å. There are two shorter (2.87 Å) and one longer (3.12 Å) Fe(1)-Cl(1) bond length. In the second Fe site, Fe(2) is bonded to four equivalent Cl(1) atoms to form distorted corner-sharing FeCl4 tetrahedra. There is one shorter (2.93 Å) and three longer (2.95 Å) Fe(2)-Cl(1) bond lengths. Cl(1) is bonded in a 16-coordinate geometry to three equivalent Cr(1), four equivalent Fe(2), and nine equivalent Fe(1) atoms.