data_CrFe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   3.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Cu
_chemical_formula_sum   'Cr1 Fe2 Cu1'
_cell_volume   42.87
_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  0.17  0.17  0.17  1.0
  Fe  Fe3  1  0.39  0.39  0.39  1.0
  Cu  Cu1  1  0.78  0.78  0.78  1.0

data_CrFe2Cu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrFe2Cu
_chemical_formula_sum   'Cr3 Fe6 Cu3'
_cell_volume   128.6
_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  3  0.0  0.0  0.61  1.0
  Fe  Fe2  3  0.0  0.0  0.83  1.0
  Cu  Cu3  3  0.0  0.0  0.22  1.0

Cr Fe Fe Cu
Cr Fe Fe Cu 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 0 3 - o - 0 3 o - - 0 3 - - o 0 3 - - - 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
CrFe2Cu crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 1-coordinate geometry to one Fe(1), three equivalent Fe(2), and four equivalent Cu(1) atoms. The Cr(1)-Fe(1) bond length is 1.60 Å. All Cr(1)-Fe(2) bond lengths are 2.33 Å. There is one shorter (2.14 Å) and three longer (2.51 Å) Cr(1)-Cu(1) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Cr(1), one Fe(2), and three equivalent Cu(1) atoms. The Fe(1)-Fe(2) bond length is 2.14 Å. All Fe(1)-Cu(1) bond lengths are 2.33 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to three equivalent Cr(1), one Fe(1), and three equivalent Cu(1) atoms. All Fe(2)-Cu(1) bond lengths are 2.33 Å. Cu(1) is bonded in a 10-coordinate geometry to four equivalent Cr(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.