The crystal structure described by NbCoAl 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), one Co(3), two equivalent Co(1), two equivalent Co(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one Co(1); two equivalent Co(3); four equivalent Co(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), one Co(1), two equivalent Co(3), four equivalent Co(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Co(3), two equivalent Co(1), two equivalent Co(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Co(3), two equivalent Co(1), two equivalent Co(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted CoNb6Al6 cuboctahedra that share corners with two equivalent Co(3)Nb6Al2Co4 cuboctahedra, corners with four equivalent Co(1)Nb6Al6 cuboctahedra, corners with eight equivalent Co(2)Nb6Al2Co4 cuboctahedra, edges with two equivalent Co(1)Nb6Al6 cuboctahedra, edges with four equivalent Co(3)Nb6Al2Co4 cuboctahedra, and faces with four equivalent Co(2)Nb6Al2Co4 cuboctahedra. In the second Co site, Co(2) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Co(2); two equivalent Co(3); and two equivalent Al(1) atoms to form distorted CoNb6Al2Co4 cuboctahedra that share corners with four equivalent Co(2)Nb6Al2Co4 cuboctahedra, corners with four equivalent Co(1)Nb6Al6 cuboctahedra, edges with two equivalent Co(2)Nb6Al2Co4 cuboctahedra, faces with two equivalent Co(1)Nb6Al6 cuboctahedra, faces with four equivalent Co(2)Nb6Al2Co4 cuboctahedra, and faces with four equivalent Co(3)Nb6Al2Co4 cuboctahedra. In the third Co site, Co(3) is bonded to two Nb(1,1); four Nb(2,2); four equivalent Co(2); and two equivalent Al(1) atoms to form distorted CoNb6Al2Co4 cuboctahedra that share corners with two equivalent Co(1)Nb6Al6 cuboctahedra, corners with four equivalent Co(3)Nb6Al2Co4 cuboctahedra, edges with two equivalent Co(3)Nb6Al2Co4 cuboctahedra, edges with four equivalent Co(1)Nb6Al6 cuboctahedra, and faces with eight equivalent Co(2)Nb6Al2Co4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three Nb(1,1); three equivalent Nb(2); one Co(1); one Co(3); two equivalent Co(2); and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two Nb(2,2); four Nb(1,1,1); two equivalent Co(1); two equivalent Al(1); and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_NbAlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.924
_cell_length_b   4.924
_cell_length_c   7.974
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   61.316
_symmetry_Int_Tables_number   1
_cell_volume   169.589
_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  0.333  0.333  0.545  1.0
  Nb  Nb1  1  0.664  0.664  0.425  1.0
  Nb  Nb2  1  0.664  0.664  0.075  1.0
  Nb  Nb3  1  0.333  0.333  0.955  1.0
  Al  Al4  1  0.992  0.992  0.488  1.0
  Al  Al5  1  0.992  0.992  0.012  1.0
  Al  Al6  1  0.835  0.348  0.750  1.0
  Al  Al7  1  0.348  0.835  0.750  1.0
  Co  Co8  1  0.837  0.837  0.750  1.0
  Co  Co9  1  0.176  0.655  0.250  1.0
  Co  Co10  1  0.655  0.176  0.250  1.0
  Co  Co11  1  0.171  0.171  0.250  1.0
[/CIF]
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The crystal structure described by NbCoAl 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), one Co(3), two equivalent Co(1), two equivalent Co(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one Co(1); two equivalent Co(3); four equivalent Co(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), one Co(1), two equivalent Co(3), four equivalent Co(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Co(3), two equivalent Co(1), two equivalent Co(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Co(3), two equivalent Co(1), two equivalent Co(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted CoNb6Al6 cuboctahedra that share corners with two equivalent Co(3)Nb6Al2Co4 cuboctahedra, corners with four equivalent Co(1)Nb6Al6 cuboctahedra, corners with eight equivalent Co(2)Nb6Al2Co4 cuboctahedra, edges with two equivalent Co(1)Nb6Al6 cuboctahedra, edges with four equivalent Co(3)Nb6Al2Co4 cuboctahedra, and faces with four equivalent Co(2)Nb6Al2Co4 cuboctahedra. In the second Co site, Co(2) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Co(2); two equivalent Co(3); and two equivalent Al(1) atoms to form distorted CoNb6Al2Co4 cuboctahedra that share corners with four equivalent Co(2)Nb6Al2Co4 cuboctahedra, corners with four equivalent Co(1)Nb6Al6 cuboctahedra, edges with two equivalent Co(2)Nb6Al2Co4 cuboctahedra, faces with two equivalent Co(1)Nb6Al6 cuboctahedra, faces with four equivalent Co(2)Nb6Al2Co4 cuboctahedra, and faces with four equivalent Co(3)Nb6Al2Co4 cuboctahedra. In the third Co site, Co(3) is bonded to two Nb(1,1); four Nb(2,2); four equivalent Co(2); and two equivalent Al(1) atoms to form distorted CoNb6Al2Co4 cuboctahedra that share corners with two equivalent Co(1)Nb6Al6 cuboctahedra, corners with four equivalent Co(3)Nb6Al2Co4 cuboctahedra, edges with two equivalent Co(3)Nb6Al2Co4 cuboctahedra, edges with four equivalent Co(1)Nb6Al6 cuboctahedra, and faces with eight equivalent Co(2)Nb6Al2Co4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three Nb(1,1); three equivalent Nb(2); one Co(1); one Co(3); two equivalent Co(2); and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two Nb(2,2); four Nb(1,1,1); two equivalent Co(1); two equivalent Al(1); and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_NbAlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.924
_cell_length_b   4.924
_cell_length_c   7.974
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   61.316
_symmetry_Int_Tables_number   1
_cell_volume   169.589
_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  0.333  0.333  0.545  1.0
  Nb  Nb1  1  0.664  0.664  0.425  1.0
  Nb  Nb2  1  0.664  0.664  0.075  1.0
  Nb  Nb3  1  0.333  0.333  0.955  1.0
  Al  Al4  1  0.992  0.992  0.488  1.0
  Al  Al5  1  0.992  0.992  0.012  1.0
  Al  Al6  1  0.835  0.348  0.750  1.0
  Al  Al7  1  0.348  0.835  0.750  1.0
  Co  Co8  1  0.837  0.837  0.750  1.0
  Co  Co9  1  0.176  0.655  0.250  1.0
  Co  Co10  1  0.655  0.176  0.250  1.0
  Co  Co11  1  0.171  0.171  0.250  1.0
[/CIF]
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