The material structure described by NbCuGa crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); three equivalent Cu(1); four equivalent Cu(2); one Ga(3); two equivalent Ga(1); and two equivalent Ga(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), two equivalent Cu(2), three equivalent Cu(1), one Ga(1), two equivalent Ga(3), and four equivalent Ga(2) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); two equivalent Cu(2); three equivalent Cu(1); one Ga(1); two equivalent Ga(3); and four equivalent Ga(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 Cu(1); four equivalent Cu(2); one Ga(3); two equivalent Ga(1); and two equivalent Ga(2) atoms. In the fifth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), two equivalent Cu(2), three equivalent Cu(1), one Ga(1), two equivalent Ga(3), and four equivalent Ga(2) atoms. In the sixth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); three equivalent Cu(1); four equivalent Cu(2); one Ga(3); two equivalent Ga(1); and two equivalent Ga(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Nb(1); three Nb(2,2); two equivalent Cu(2); one Ga(1); one Ga(3); and two equivalent Ga(2) atoms to form CuNb6Ga4Cu2 cuboctahedra that share corners with two equivalent Ga(1)Nb6Cu6 cuboctahedra, corners with two equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, corners with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, edges with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, faces with two equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, faces with three equivalent Ga(1)Nb6Cu6 cuboctahedra, faces with three equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, faces with six equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, and faces with six equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra. In the second Cu site, Cu(2) is bonded to two Nb(2,2); four Nb(1,1,1); two equivalent Cu(1); two equivalent Cu(2); and two equivalent Ga(1) atoms to form CuNb6Ga2Cu4 cuboctahedra that share corners with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, corners with four equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, corners with six equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, edges with two equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, edges with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, faces with two equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, faces with two equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, faces with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, faces with four equivalent Ga(1)Nb6Cu6 cuboctahedra, and faces with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Cu(1); and four equivalent Cu(2) atoms to form GaNb6Cu6 cuboctahedra that share corners with two equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Ga(1)Nb6Cu6 cuboctahedra, corners with eight equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, edges with two equivalent Ga(1)Nb6Cu6 cuboctahedra, edges with four equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, faces with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, faces with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, and faces with eight equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra. In the second Ga site, Ga(2) is bonded to two Nb(1,1); four Nb(2,2,2); two equivalent Cu(1); two equivalent Ga(2); and two equivalent Ga(3) atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with four equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Ga(1)Nb6Cu6 cuboctahedra, corners with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, corners with six equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, edges with two equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, edges with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, faces with two equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, faces with two equivalent Ga(1)Nb6Cu6 cuboctahedra, faces with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, faces with four equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, and faces with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra. In the third Ga site, Ga(3) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Cu(1); and four equivalent Ga(2) atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with two equivalent Ga(1)Nb6Cu6 cuboctahedra, corners with four equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, corners with eight equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, edges with two equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, edges with four equivalent Ga(1)Nb6Cu6 cuboctahedra, faces with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, faces with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, and faces with eight equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra. is represented by the CIF file [CIF]
data_NbGaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.058
_cell_length_b   5.058
_cell_length_c   7.928
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.137
_symmetry_Int_Tables_number   1
_cell_volume   175.403
_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  0.334  0.666  0.182  1.0
  Nb  Nb1  1  0.666  0.334  0.315  1.0
  Nb  Nb2  1  0.666  0.334  0.685  1.0
  Nb  Nb3  1  0.334  0.666  0.818  1.0
  Ga  Ga4  1  0.829  0.171  0.000  1.0
  Ga  Ga5  1  0.170  0.341  0.500  1.0
  Ga  Ga6  1  0.659  0.830  0.500  1.0
  Ga  Ga7  1  0.171  0.829  0.500  1.0
  Cu  Cu8  1  0.001  0.999  0.249  1.0
  Cu  Cu9  1  0.001  0.999  0.751  1.0
  Cu  Cu10  1  0.830  0.659  0.000  1.0
  Cu  Cu11  1  0.341  0.170  0.000  1.0
[/CIF]
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The material structure described by NbCuGa crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); three equivalent Cu(1); four equivalent Cu(2); one Ga(3); two equivalent Ga(1); and two equivalent Ga(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), two equivalent Cu(2), three equivalent Cu(1), one Ga(1), two equivalent Ga(3), and four equivalent Ga(2) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); two equivalent Cu(2); three equivalent Cu(1); one Ga(1); two equivalent Ga(3); and four equivalent Ga(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 Cu(1); four equivalent Cu(2); one Ga(3); two equivalent Ga(1); and two equivalent Ga(2) atoms. In the fifth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), two equivalent Cu(2), three equivalent Cu(1), one Ga(1), two equivalent Ga(3), and four equivalent Ga(2) atoms. In the sixth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); three equivalent Cu(1); four equivalent Cu(2); one Ga(3); two equivalent Ga(1); and two equivalent Ga(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Nb(1); three Nb(2,2); two equivalent Cu(2); one Ga(1); one Ga(3); and two equivalent Ga(2) atoms to form CuNb6Ga4Cu2 cuboctahedra that share corners with two equivalent Ga(1)Nb6Cu6 cuboctahedra, corners with two equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, corners with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, edges with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, faces with two equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, faces with three equivalent Ga(1)Nb6Cu6 cuboctahedra, faces with three equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, faces with six equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, and faces with six equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra. In the second Cu site, Cu(2) is bonded to two Nb(2,2); four Nb(1,1,1); two equivalent Cu(1); two equivalent Cu(2); and two equivalent Ga(1) atoms to form CuNb6Ga2Cu4 cuboctahedra that share corners with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, corners with four equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, corners with six equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, edges with two equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, edges with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, faces with two equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, faces with two equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, faces with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, faces with four equivalent Ga(1)Nb6Cu6 cuboctahedra, and faces with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Cu(1); and four equivalent Cu(2) atoms to form GaNb6Cu6 cuboctahedra that share corners with two equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Ga(1)Nb6Cu6 cuboctahedra, corners with eight equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, edges with two equivalent Ga(1)Nb6Cu6 cuboctahedra, edges with four equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, faces with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, faces with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, and faces with eight equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra. In the second Ga site, Ga(2) is bonded to two Nb(1,1); four Nb(2,2,2); two equivalent Cu(1); two equivalent Ga(2); and two equivalent Ga(3) atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with four equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Ga(1)Nb6Cu6 cuboctahedra, corners with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, corners with six equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, edges with two equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, edges with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, faces with two equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, faces with two equivalent Ga(1)Nb6Cu6 cuboctahedra, faces with four equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra, faces with four equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, and faces with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra. In the third Ga site, Ga(3) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Cu(1); and four equivalent Ga(2) atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with two equivalent Ga(1)Nb6Cu6 cuboctahedra, corners with four equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, corners with four equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, corners with eight equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, edges with two equivalent Ga(3)Nb6Ga4Cu2 cuboctahedra, edges with four equivalent Ga(1)Nb6Cu6 cuboctahedra, faces with four equivalent Cu(2)Nb6Ga2Cu4 cuboctahedra, faces with six equivalent Cu(1)Nb6Ga4Cu2 cuboctahedra, and faces with eight equivalent Ga(2)Nb6Ga4Cu2 cuboctahedra. is represented by the CIF file [CIF]
data_NbGaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.058
_cell_length_b   5.058
_cell_length_c   7.928
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.137
_symmetry_Int_Tables_number   1
_cell_volume   175.403
_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  0.334  0.666  0.182  1.0
  Nb  Nb1  1  0.666  0.334  0.315  1.0
  Nb  Nb2  1  0.666  0.334  0.685  1.0
  Nb  Nb3  1  0.334  0.666  0.818  1.0
  Ga  Ga4  1  0.829  0.171  0.000  1.0
  Ga  Ga5  1  0.170  0.341  0.500  1.0
  Ga  Ga6  1  0.659  0.830  0.500  1.0
  Ga  Ga7  1  0.171  0.829  0.500  1.0
  Cu  Cu8  1  0.001  0.999  0.249  1.0
  Cu  Cu9  1  0.001  0.999  0.751  1.0
  Cu  Cu10  1  0.830  0.659  0.000  1.0
  Cu  Cu11  1  0.341  0.170  0.000  1.0
[/CIF]
.