data_CrFe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48
_cell_length_b   8.48
_cell_length_c   8.48
_cell_angle_alpha   17.0
_cell_angle_beta   17.0
_cell_angle_gamma   17.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Cu
_chemical_formula_sum   'Cr1 Fe2 Cu1'
_cell_volume   45.47
_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  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.34  1.0
  Fe  Fe3  1  0.0  0.0  0.73  1.0
  Cu  Cu1  1  0.0  0.0  0.53  1.0

data_CrFe2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   2.51
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   99.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrFe2Cu
_chemical_formula_sum   'Cr2 Fe4 Cu2'
_cell_volume   90.94
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.27  1.0
  Fe  Fe2  2  0.0  0.0  0.66  1.0
  Cu  Cu3  2  0.0  0.0  0.47  1.0

Cr Fe Fe Cu
Cr Fe Fe Cu 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o - 0 1 o o o 1 3 o o o 2 3 o o o 
CrFe2Cu crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a 8-coordinate geometry to six equivalent Cr(1), one Fe(1), and one Fe(2) atom. All Cr(1)-Cr(1) bond lengths are 2.51 Å. The Cr(1)-Fe(1) bond length is 2.88 Å. The Cr(1)-Fe(2) bond length is 2.33 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Cu(1) atom. The Fe(1)-Cu(1) bond length is 1.63 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Cr(1) and one Cu(1) atom. The Fe(2)-Cu(1) bond length is 1.63 Å. Cu(1) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom.