data_Cr2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeBr
_chemical_formula_sum   'Cr2 Fe1 Br1'
_cell_volume   50.83
_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  0.42  0.42  0.82  1.0
  Cr  Cr2  1  0.42  0.42  0.48  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.15  1.0

data_Cr2FeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2FeBr
_chemical_formula_sum   'Cr4 Fe2 Br2'
_cell_volume   101.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Cr0  2  0.42  0.0  0.48  1.0
  Cr  Cr1  2  0.42  0.0  0.82  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.15  1.0

Cr Cr Fe Br
Cr Cr Fe Br 0 2 o o + 0 2 o + + 0 2 + o + 0 1 o o o 2 3 o o o 
Cr2FeBr crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one Cr(2) and four equivalent Fe(1) atoms. The Cr(1)-Cr(2) bond length is 2.09 Å. There are a spread of Cr(1)-Fe(1) bond distances ranging from 2.05-2.60 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Cr(2), and four equivalent Br(1) atoms. All Cr(2)-Cr(2) bond lengths are 2.84 Å. There are a spread of Cr(2)-Br(1) bond distances ranging from 2.70-3.14 Å. Fe(1) is bonded in a single-bond geometry to four equivalent Cr(1) and one Br(1) atom. The Fe(1)-Br(1) bond length is 0.94 Å. Br(1) is bonded in a single-bond geometry to four equivalent Cr(2) and one Fe(1) atom.