The crystal structure described by ZrCrFe crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Fe(3); two equivalent Fe(1); and two equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Fe(1); two equivalent Fe(3); and four equivalent Fe(2) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Fe(3); two equivalent Fe(1); and two equivalent Fe(2) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Fe(3); two equivalent Fe(1); and two equivalent Fe(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Fe(1); two equivalent Fe(3); and four equivalent Fe(2) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Fe(1); two equivalent Fe(3); and four equivalent Fe(2) atoms. In the seventh Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Fe(3); two equivalent Fe(1); and two equivalent Fe(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three Zr(1,1); three Zr(2,2); two equivalent Cr(2); one Fe(1); one Fe(3); and two equivalent Fe(2) atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr6Cr6 cuboctahedra, faces with six equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra. In the second Cr site, Cr(2) is bonded to two equivalent Zr(2); four Zr(1,1,1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Fe(1) atoms to form distorted CrZr6Cr4Fe2 cuboctahedra that share corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, corners with six equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with two equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Fe(1)Zr6Cr6 cuboctahedra, and faces with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Cr(1); and four equivalent Cr(2) atoms to form FeZr6Cr6 cuboctahedra that share corners with two equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr6 cuboctahedra, corners with eight equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with two equivalent Fe(1)Zr6Cr6 cuboctahedra, edges with four equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, and faces with eight equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Cr(1); two equivalent Fe(2); and two equivalent Fe(3) atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr6 cuboctahedra, corners with six equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6Cr6 cuboctahedra, faces with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, and faces with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Zr(1,1); four equivalent Zr(2); two equivalent Cr(1); and four equivalent Fe(2) atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, corners with eight equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, edges with four equivalent Fe(1)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrCrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.034
_cell_length_b   5.035
_cell_length_c   8.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.390
_symmetry_Int_Tables_number   1
_cell_volume   176.579
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.334  0.334  0.561  1.0
  Zr  Zr1  1  0.666  0.666  0.437  1.0
  Zr  Zr2  1  0.666  0.666  0.063  1.0
  Zr  Zr3  1  0.334  0.334  0.939  1.0
  Cr  Cr4  1  0.000  0.000  0.503  1.0
  Cr  Cr5  1  0.000  0.000  0.997  1.0
  Cr  Cr6  1  0.831  0.339  0.750  1.0
  Cr  Cr7  1  0.339  0.831  0.750  1.0
  Fe  Fe8  1  0.829  0.829  0.750  1.0
  Fe  Fe9  1  0.167  0.665  0.250  1.0
  Fe  Fe10  1  0.665  0.167  0.250  1.0
  Fe  Fe11  1  0.169  0.169  0.250  1.0
[/CIF]
.
The crystal structure described by ZrCrFe crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Fe(3); two equivalent Fe(1); and two equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Fe(1); two equivalent Fe(3); and four equivalent Fe(2) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Fe(3); two equivalent Fe(1); and two equivalent Fe(2) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Fe(3); two equivalent Fe(1); and two equivalent Fe(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Fe(1); two equivalent Fe(3); and four equivalent Fe(2) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Fe(1); two equivalent Fe(3); and four equivalent Fe(2) atoms. In the seventh Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Fe(3); two equivalent Fe(1); and two equivalent Fe(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three Zr(1,1); three Zr(2,2); two equivalent Cr(2); one Fe(1); one Fe(3); and two equivalent Fe(2) atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, corners with two equivalent Fe(1)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr6Cr6 cuboctahedra, faces with six equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra. In the second Cr site, Cr(2) is bonded to two equivalent Zr(2); four Zr(1,1,1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Fe(1) atoms to form distorted CrZr6Cr4Fe2 cuboctahedra that share corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, corners with six equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with two equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Fe(1)Zr6Cr6 cuboctahedra, and faces with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Cr(1); and four equivalent Cr(2) atoms to form FeZr6Cr6 cuboctahedra that share corners with two equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr6 cuboctahedra, corners with eight equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with two equivalent Fe(1)Zr6Cr6 cuboctahedra, edges with four equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, and faces with eight equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Cr(1); two equivalent Fe(2); and two equivalent Fe(3) atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr6 cuboctahedra, corners with six equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, edges with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6Cr6 cuboctahedra, faces with four equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, and faces with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Zr(1,1); four equivalent Zr(2); two equivalent Cr(1); and four equivalent Fe(2) atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, corners with eight equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Fe(3)Zr6Cr2Fe4 cuboctahedra, edges with four equivalent Fe(1)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr4Fe2 cuboctahedra, faces with six equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Cr2Fe4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrCrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.034
_cell_length_b   5.035
_cell_length_c   8.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.390
_symmetry_Int_Tables_number   1
_cell_volume   176.579
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.334  0.334  0.561  1.0
  Zr  Zr1  1  0.666  0.666  0.437  1.0
  Zr  Zr2  1  0.666  0.666  0.063  1.0
  Zr  Zr3  1  0.334  0.334  0.939  1.0
  Cr  Cr4  1  0.000  0.000  0.503  1.0
  Cr  Cr5  1  0.000  0.000  0.997  1.0
  Cr  Cr6  1  0.831  0.339  0.750  1.0
  Cr  Cr7  1  0.339  0.831  0.750  1.0
  Fe  Fe8  1  0.829  0.829  0.750  1.0
  Fe  Fe9  1  0.167  0.665  0.250  1.0
  Fe  Fe10  1  0.665  0.167  0.250  1.0
  Fe  Fe11  1  0.169  0.169  0.250  1.0
[/CIF]
.