data_CrFe4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe4Br
_chemical_formula_sum   'Cr1 Fe4 Br1'
_cell_volume   79.99
_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  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.56  0.28  0.56  1.0
  Fe  Fe3  1  0.28  0.56  0.56  1.0
  Fe  Fe4  1  0.28  0.28  0.28  1.0
  Fe  Fe5  1  0.56  0.56  0.28  1.0
  Br  Br0  1  0.71  0.71  0.71  1.0

data_CrFe4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrFe4Br
_chemical_formula_sum   'Cr3 Fe12 Br3'
_cell_volume   239.98
_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  0.0  1.0
  Fe  Fe1  9  0.18  0.09  0.53  1.0
  Fe  Fe2  3  0.0  0.0  0.72  1.0
  Br  Br3  3  0.0  0.0  0.29  1.0

Cr Fe Fe Fe Fe Br
CrFe4Br crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 3-coordinate geometry to four equivalent Fe(2) and three equivalent Br(1) atoms. There are three shorter (2.85 Å) and one longer (3.36 Å) Cr(1)-Fe(2) bond length. All Cr(1)-Br(1) bond lengths are 2.84 Å. 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), three equivalent Fe(2), and one Br(1) atom. Both Fe(1)-Fe(1) bond lengths are 1.32 Å. There is one shorter (2.29 Å) and two longer (3.08 Å) Fe(1)-Fe(2) bond lengths. The Fe(1)-Br(1) bond length is 2.29 Å. In the second Fe site, Fe(2) is bonded in a 16-coordinate geometry to four equivalent Cr(1), nine equivalent Fe(1), and three equivalent Br(1) atoms. All Fe(2)-Br(1) bond lengths are 3.00 Å. Br(1) is bonded in a 3-coordinate geometry to three equivalent Cr(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.