The material structure described by ZrVFe crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), two equivalent V(1), three equivalent V(2), one Fe(3), two equivalent Fe(1), and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent V(2), four equivalent V(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent V(1), two equivalent V(2), and two equivalent Fe(3) atoms to form distorted VZr6V4Fe2 cuboctahedra that share corners with four equivalent V(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent V(1)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6V2Fe4 cuboctahedra, corners with six equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with two equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with two equivalent Fe(1)Zr6V2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with four equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with four equivalent Fe(3)Zr6V6 cuboctahedra, and faces with six equivalent V(2)Zr6V2Fe4 cuboctahedra. In the second V site, V(2) is bonded to three equivalent Zr(1), three equivalent Zr(2), two equivalent V(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form distorted VZr6V2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Zr6V2Fe4 cuboctahedra, corners with two equivalent Fe(3)Zr6V6 cuboctahedra, corners with four equivalent V(1)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with six equivalent V(2)Zr6V2Fe4 cuboctahedra, faces with two equivalent V(2)Zr6V2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr6V2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr6V6 cuboctahedra, faces with six equivalent V(1)Zr6V4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6V2Fe4 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent V(2), and four equivalent Fe(2) atoms to form distorted FeZr6V2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr6V6 cuboctahedra, corners with four equivalent V(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6V2Fe4 cuboctahedra, corners with eight equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with two equivalent Fe(1)Zr6V2Fe4 cuboctahedra, edges with four equivalent Fe(3)Zr6V6 cuboctahedra, faces with four equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with six equivalent V(2)Zr6V2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6V2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent V(2), two equivalent Fe(1), and two equivalent Fe(2) atoms to form distorted FeZr6V2Fe4 cuboctahedra that share corners with four equivalent V(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6V6 cuboctahedra, corners with six equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with four equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with two equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with two equivalent Fe(3)Zr6V6 cuboctahedra, faces with four equivalent Fe(1)Zr6V2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, and faces with six equivalent V(2)Zr6V2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent V(2), and four equivalent V(1) atoms to form FeZr6V6 cuboctahedra that share corners with two equivalent Fe(1)Zr6V2Fe4 cuboctahedra, corners with four equivalent V(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6V6 cuboctahedra, corners with eight equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with two equivalent Fe(3)Zr6V6 cuboctahedra, edges with four equivalent Fe(1)Zr6V2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with six equivalent V(2)Zr6V2Fe4 cuboctahedra, and faces with eight equivalent V(1)Zr6V4Fe2 cuboctahedra. is represented by the CIF card [CIF]
data_ZrVFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.132
_cell_length_b   5.079
_cell_length_c   8.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.656
_symmetry_Int_Tables_number   1
_cell_volume   188.718
_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  0.333  0.334  0.569  1.0
  Zr  Zr1  1  0.667  0.665  0.442  1.0
  Zr  Zr2  1  0.667  0.665  0.058  1.0
  Zr  Zr3  1  0.333  0.334  0.931  1.0
  V  V4  1  0.663  0.170  0.250  1.0
  V  V5  1  0.167  0.170  0.250  1.0
  V  V6  1  0.002  0.996  0.509  1.0
  V  V7  1  0.002  0.996  0.991  1.0
  Fe  Fe8  1  0.829  0.343  0.750  1.0
  Fe  Fe9  1  0.341  0.831  0.750  1.0
  Fe  Fe10  1  0.828  0.831  0.750  1.0
  Fe  Fe11  1  0.167  0.667  0.250  1.0
[/CIF]
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The material structure described by ZrVFe crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), two equivalent V(1), three equivalent V(2), one Fe(3), two equivalent Fe(1), and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent V(2), four equivalent V(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent V(1), two equivalent V(2), and two equivalent Fe(3) atoms to form distorted VZr6V4Fe2 cuboctahedra that share corners with four equivalent V(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent V(1)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6V2Fe4 cuboctahedra, corners with six equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with two equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with two equivalent Fe(1)Zr6V2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with four equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with four equivalent Fe(3)Zr6V6 cuboctahedra, and faces with six equivalent V(2)Zr6V2Fe4 cuboctahedra. In the second V site, V(2) is bonded to three equivalent Zr(1), three equivalent Zr(2), two equivalent V(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form distorted VZr6V2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Zr6V2Fe4 cuboctahedra, corners with two equivalent Fe(3)Zr6V6 cuboctahedra, corners with four equivalent V(1)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with six equivalent V(2)Zr6V2Fe4 cuboctahedra, faces with two equivalent V(2)Zr6V2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr6V2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr6V6 cuboctahedra, faces with six equivalent V(1)Zr6V4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6V2Fe4 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent V(2), and four equivalent Fe(2) atoms to form distorted FeZr6V2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr6V6 cuboctahedra, corners with four equivalent V(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6V2Fe4 cuboctahedra, corners with eight equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with two equivalent Fe(1)Zr6V2Fe4 cuboctahedra, edges with four equivalent Fe(3)Zr6V6 cuboctahedra, faces with four equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with six equivalent V(2)Zr6V2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6V2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent V(2), two equivalent Fe(1), and two equivalent Fe(2) atoms to form distorted FeZr6V2Fe4 cuboctahedra that share corners with four equivalent V(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6V6 cuboctahedra, corners with six equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with four equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with two equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with two equivalent Fe(3)Zr6V6 cuboctahedra, faces with four equivalent Fe(1)Zr6V2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, and faces with six equivalent V(2)Zr6V2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent V(2), and four equivalent V(1) atoms to form FeZr6V6 cuboctahedra that share corners with two equivalent Fe(1)Zr6V2Fe4 cuboctahedra, corners with four equivalent V(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6V6 cuboctahedra, corners with eight equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with two equivalent Fe(3)Zr6V6 cuboctahedra, edges with four equivalent Fe(1)Zr6V2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with six equivalent V(2)Zr6V2Fe4 cuboctahedra, and faces with eight equivalent V(1)Zr6V4Fe2 cuboctahedra. is represented by the CIF card [CIF]
data_ZrVFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.132
_cell_length_b   5.079
_cell_length_c   8.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.656
_symmetry_Int_Tables_number   1
_cell_volume   188.718
_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  0.333  0.334  0.569  1.0
  Zr  Zr1  1  0.667  0.665  0.442  1.0
  Zr  Zr2  1  0.667  0.665  0.058  1.0
  Zr  Zr3  1  0.333  0.334  0.931  1.0
  V  V4  1  0.663  0.170  0.250  1.0
  V  V5  1  0.167  0.170  0.250  1.0
  V  V6  1  0.002  0.996  0.509  1.0
  V  V7  1  0.002  0.996  0.991  1.0
  Fe  Fe8  1  0.829  0.343  0.750  1.0
  Fe  Fe9  1  0.341  0.831  0.750  1.0
  Fe  Fe10  1  0.828  0.831  0.750  1.0
  Fe  Fe11  1  0.167  0.667  0.250  1.0
[/CIF]
.