The material described by YCuGa3 crystallizes in the tetragonal I-4m2 space group. Y(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Ga(2), and eight equivalent Ga(1) atoms. Cu(1) is bonded to four equivalent Y(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted CuY4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Y4Ga4Cu4 cuboctahedra, corners with twelve equivalent Cu(1)Y4Ga8 cuboctahedra, edges with two equivalent Ga(2)Y4Ga4Cu4 cuboctahedra, faces with four equivalent Cu(1)Y4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Y4Ga4Cu4 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Y(1), two equivalent Cu(1), one Ga(1), and two equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded to four equivalent Y(1), four equivalent Cu(1), and four equivalent Ga(1) atoms to form GaY4Ga4Cu4 cuboctahedra that share corners with four equivalent Cu(1)Y4Ga8 cuboctahedra, corners with twelve equivalent Ga(2)Y4Ga4Cu4 cuboctahedra, edges with two equivalent Cu(1)Y4Ga8 cuboctahedra, faces with four equivalent Cu(1)Y4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Y4Ga4Cu4 cuboctahedra. is represented by the CIF file [CIF]
data_YGa3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.051
_cell_length_b   6.051
_cell_length_c   6.051
_cell_angle_alpha   140.892
_cell_angle_beta   140.892
_cell_angle_gamma   56.502
_symmetry_Int_Tables_number   1
_cell_volume   87.443
_cell_formula_units_Z   1
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
  Y  Y0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.614  0.614  0.000  1.0
  Ga  Ga2  1  0.386  0.386  0.000  1.0
  Ga  Ga3  1  0.750  0.250  0.500  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by YCuGa3 crystallizes in the tetragonal I-4m2 space group. Y(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Ga(2), and eight equivalent Ga(1) atoms. Cu(1) is bonded to four equivalent Y(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted CuY4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Y4Ga4Cu4 cuboctahedra, corners with twelve equivalent Cu(1)Y4Ga8 cuboctahedra, edges with two equivalent Ga(2)Y4Ga4Cu4 cuboctahedra, faces with four equivalent Cu(1)Y4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Y4Ga4Cu4 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Y(1), two equivalent Cu(1), one Ga(1), and two equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded to four equivalent Y(1), four equivalent Cu(1), and four equivalent Ga(1) atoms to form GaY4Ga4Cu4 cuboctahedra that share corners with four equivalent Cu(1)Y4Ga8 cuboctahedra, corners with twelve equivalent Ga(2)Y4Ga4Cu4 cuboctahedra, edges with two equivalent Cu(1)Y4Ga8 cuboctahedra, faces with four equivalent Cu(1)Y4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Y4Ga4Cu4 cuboctahedra. is represented by the CIF file [CIF]
data_YGa3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.051
_cell_length_b   6.051
_cell_length_c   6.051
_cell_angle_alpha   140.892
_cell_angle_beta   140.892
_cell_angle_gamma   56.502
_symmetry_Int_Tables_number   1
_cell_volume   87.443
_cell_formula_units_Z   1
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
  Y  Y0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.614  0.614  0.000  1.0
  Ga  Ga2  1  0.386  0.386  0.000  1.0
  Ga  Ga3  1  0.750  0.250  0.500  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
[/CIF]
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