data_CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   5.99
_cell_angle_alpha   104.34
_cell_angle_beta   104.34
_cell_angle_gamma   30.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe
_chemical_formula_sum   'Cr3 Fe3'
_cell_volume   65.59
_cell_formula_units_Z   3
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  Cr0  1  0.2  0.0  0.58  1.0
  Cr  Cr1  1  0.55  0.0  0.91  1.0
  Cr  Cr2  1  0.02  0.0  0.91  1.0
  Fe  Fe3  1  0.5  0.0  0.76  1.0
  Fe  Fe4  1  0.58  0.0  0.57  1.0
  Fe  Fe5  1  0.12  0.0  0.45  1.0

data_CrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.47
_cell_length_b   4.75
_cell_length_c   5.99
_cell_angle_alpha   104.34
_cell_angle_beta   90.0
_cell_angle_gamma   105.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe
_chemical_formula_sum   'Cr3 Fe3'
_cell_volume   65.59
_cell_formula_units_Z   3
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  Cr0  1  0.0  0.45  0.09  1.0
  Cr  Cr1  1  0.0  0.8  0.42  1.0
  Cr  Cr2  1  0.0  0.98  0.09  1.0
  Fe  Fe3  1  0.0  0.42  0.43  1.0
  Fe  Fe4  1  0.0  0.5  0.24  1.0
  Fe  Fe5  1  0.0  0.88  0.55  1.0

Cr Cr Cr Fe Fe Fe
Cr Cr Cr Fe Fe Fe 0 5 o o o 0 2 o o o 1 3 o o o 1 2 o + o 1 2 + o o 1 2 o o o 2 4 - o o 2 3 - o o 2 3 o o o 2 2 + - o 2 5 o o o 3 4 o o o 
FeCr crystallizes in the triclinic P1 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one Cr(3), one Fe(1), one Fe(2), and one Fe(3) atom. The Cr(1)-Cr(3) bond length is 2.35 Å. The Cr(1)-Fe(1) bond length is 1.53 Å. The Cr(1)-Fe(2) bond length is 1.80 Å. The Cr(1)-Fe(3) bond length is 0.74 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to two equivalent Cr(3) and one Fe(1) atom. There is one shorter (2.24 Å) and one longer (2.51 Å) Cr(2)-Cr(3) bond length. The Cr(2)-Fe(1) bond length is 0.88 Å. In the third Cr site, Cr(3) is bonded in a 8-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(3), one Fe(1), one Fe(2), and one Fe(3) atom. Both Cr(3)-Cr(3) bond lengths are 2.47 Å. The Cr(3)-Fe(1) bond length is 2.42 Å. The Cr(3)-Fe(2) bond length is 2.53 Å. The Cr(3)-Fe(3) bond length is 3.18 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), one Cr(3), and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.28 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Cr(1), one Cr(3), and one Fe(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Cr(1) and one Cr(3) atom.