The crystal structure described by CrNiNb crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Cr(1), four equivalent Cr(2), one Ni(3), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); two equivalent Cr(2); three equivalent Cr(1); one Ni(1); two equivalent Ni(3); and four equivalent Ni(2) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), two equivalent Cr(2), three equivalent Cr(1), one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); three equivalent Cr(1); four equivalent Cr(2); one Ni(3); two equivalent Ni(1); and two equivalent Ni(2) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Cr(1), four equivalent Cr(2), one Ni(3), two equivalent Ni(1), and two equivalent Ni(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three Nb(1,1); three equivalent Nb(2); two equivalent Cr(2); one Ni(1); one Ni(3); and two equivalent Ni(2) atoms to form distorted CrNb6Cr2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, corners with two equivalent Ni(1)Nb6Cr6 cuboctahedra, corners with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, corners with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, edges with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, faces with two equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, faces with three equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, faces with three equivalent Ni(1)Nb6Cr6 cuboctahedra, faces with six equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, and faces with six equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra. In the second Cr site, Cr(2) is bonded to two Nb(2,2); four Nb(1,1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Ni(1) atoms to form distorted CrNb6Cr4Ni2 cuboctahedra that share corners with four equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, corners with four equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, corners with six equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, edges with two equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, edges with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, faces with two equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, faces with two equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, faces with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, faces with four equivalent Ni(1)Nb6Cr6 cuboctahedra, and faces with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Cr(1); and four equivalent Cr(2) atoms to form NiNb6Cr6 cuboctahedra that share corners with two equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6Cr6 cuboctahedra, corners with eight equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, edges with two equivalent Ni(1)Nb6Cr6 cuboctahedra, edges with four equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, faces with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, faces with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, and faces with eight equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Cr(1); two equivalent Ni(2); and two equivalent Ni(3) atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with four equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6Cr6 cuboctahedra, corners with six equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, edges with two equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, edges with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, faces with two equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, faces with two equivalent Ni(1)Nb6Cr6 cuboctahedra, faces with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, faces with four equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, and faces with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra. In the third Ni site, Ni(3) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Cr(1); and four equivalent Ni(2) atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Nb6Cr6 cuboctahedra, corners with four equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, corners with eight equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, edges with two equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, edges with four equivalent Ni(1)Nb6Cr6 cuboctahedra, faces with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, faces with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_NbCrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.916
_cell_length_b   4.916
_cell_length_c   7.885
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.637
_symmetry_Int_Tables_number   1
_cell_volume   162.239
_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
  Nb  Nb0  1  0.337  0.663  0.189  1.0
  Nb  Nb1  1  0.664  0.336  0.310  1.0
  Nb  Nb2  1  0.664  0.336  0.690  1.0
  Nb  Nb3  1  0.337  0.663  0.811  1.0
  Cr  Cr4  1  0.001  0.999  0.249  1.0
  Cr  Cr5  1  0.001  0.999  0.751  1.0
  Cr  Cr6  1  0.834  0.667  0.000  1.0
  Cr  Cr7  1  0.333  0.166  0.000  1.0
  Ni  Ni8  1  0.826  0.174  0.000  1.0
  Ni  Ni9  1  0.170  0.335  0.500  1.0
  Ni  Ni10  1  0.665  0.830  0.500  1.0
  Ni  Ni11  1  0.169  0.831  0.500  1.0
[/CIF]
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The crystal structure described by CrNiNb crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Cr(1), four equivalent Cr(2), one Ni(3), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); two equivalent Cr(2); three equivalent Cr(1); one Ni(1); two equivalent Ni(3); and four equivalent Ni(2) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), two equivalent Cr(2), three equivalent Cr(1), one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); three equivalent Cr(1); four equivalent Cr(2); one Ni(3); two equivalent Ni(1); and two equivalent Ni(2) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Cr(1), four equivalent Cr(2), one Ni(3), two equivalent Ni(1), and two equivalent Ni(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three Nb(1,1); three equivalent Nb(2); two equivalent Cr(2); one Ni(1); one Ni(3); and two equivalent Ni(2) atoms to form distorted CrNb6Cr2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, corners with two equivalent Ni(1)Nb6Cr6 cuboctahedra, corners with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, corners with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, edges with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, faces with two equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, faces with three equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, faces with three equivalent Ni(1)Nb6Cr6 cuboctahedra, faces with six equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, and faces with six equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra. In the second Cr site, Cr(2) is bonded to two Nb(2,2); four Nb(1,1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Ni(1) atoms to form distorted CrNb6Cr4Ni2 cuboctahedra that share corners with four equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, corners with four equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, corners with six equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, edges with two equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, edges with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, faces with two equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, faces with two equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, faces with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, faces with four equivalent Ni(1)Nb6Cr6 cuboctahedra, and faces with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Cr(1); and four equivalent Cr(2) atoms to form NiNb6Cr6 cuboctahedra that share corners with two equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6Cr6 cuboctahedra, corners with eight equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, edges with two equivalent Ni(1)Nb6Cr6 cuboctahedra, edges with four equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, faces with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, faces with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, and faces with eight equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Cr(1); two equivalent Ni(2); and two equivalent Ni(3) atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with four equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6Cr6 cuboctahedra, corners with six equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, edges with two equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, edges with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, faces with two equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, faces with two equivalent Ni(1)Nb6Cr6 cuboctahedra, faces with four equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra, faces with four equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, and faces with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra. In the third Ni site, Ni(3) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Cr(1); and four equivalent Ni(2) atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Nb6Cr6 cuboctahedra, corners with four equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, corners with four equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, corners with eight equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, edges with two equivalent Ni(3)Nb6Cr2Ni4 cuboctahedra, edges with four equivalent Ni(1)Nb6Cr6 cuboctahedra, faces with four equivalent Cr(2)Nb6Cr4Ni2 cuboctahedra, faces with six equivalent Cr(1)Nb6Cr2Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Nb6Cr2Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_NbCrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.916
_cell_length_b   4.916
_cell_length_c   7.885
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.637
_symmetry_Int_Tables_number   1
_cell_volume   162.239
_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
  Nb  Nb0  1  0.337  0.663  0.189  1.0
  Nb  Nb1  1  0.664  0.336  0.310  1.0
  Nb  Nb2  1  0.664  0.336  0.690  1.0
  Nb  Nb3  1  0.337  0.663  0.811  1.0
  Cr  Cr4  1  0.001  0.999  0.249  1.0
  Cr  Cr5  1  0.001  0.999  0.751  1.0
  Cr  Cr6  1  0.834  0.667  0.000  1.0
  Cr  Cr7  1  0.333  0.166  0.000  1.0
  Ni  Ni8  1  0.826  0.174  0.000  1.0
  Ni  Ni9  1  0.170  0.335  0.500  1.0
  Ni  Ni10  1  0.665  0.830  0.500  1.0
  Ni  Ni11  1  0.169  0.831  0.500  1.0
[/CIF]
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