The material described by Sc2CuGa3 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Cu(1), two equivalent Ga(3), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted ScGa10Cu2 cuboctahedra that share edges with four equivalent Sc(1)Ga10Cu2 cuboctahedra, edges with eight equivalent Sc(2)Ga8Cu4 cuboctahedra, faces with four equivalent Sc(1)Ga10Cu2 cuboctahedra, and faces with four equivalent Sc(2)Ga8Cu4 cuboctahedra. In the second Sc site, Sc(2) is bonded to four equivalent Cu(1), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms to form ScGa8Cu4 cuboctahedra that share edges with four equivalent Sc(2)Ga8Cu4 cuboctahedra, edges with eight equivalent Sc(1)Ga10Cu2 cuboctahedra, faces with four equivalent Sc(1)Ga10Cu2 cuboctahedra, and faces with four equivalent Sc(2)Ga8Cu4 cuboctahedra. Cu(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Ga(3), and two equivalent Ga(2) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), one Ga(2), and two equivalent Ga(3) atoms. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), two equivalent Cu(1), and one Ga(1) atom. In the third Ga site, Ga(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Cu(1), and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2Ga3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.262
_cell_length_b   4.250
_cell_length_c   7.373
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.218
_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
  Sc  Sc0  1  0.000  0.000  0.003  1.0
  Sc  Sc1  1  0.000  0.500  0.498  1.0
  Ga  Ga2  1  0.500  0.500  0.837  1.0
  Ga  Ga3  1  0.500  0.500  0.177  1.0
  Ga  Ga4  1  0.500  0.000  0.656  1.0
  Cu  Cu5  1  0.500  0.000  0.330  1.0
[/CIF]
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The material described by Sc2CuGa3 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Cu(1), two equivalent Ga(3), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted ScGa10Cu2 cuboctahedra that share edges with four equivalent Sc(1)Ga10Cu2 cuboctahedra, edges with eight equivalent Sc(2)Ga8Cu4 cuboctahedra, faces with four equivalent Sc(1)Ga10Cu2 cuboctahedra, and faces with four equivalent Sc(2)Ga8Cu4 cuboctahedra. In the second Sc site, Sc(2) is bonded to four equivalent Cu(1), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms to form ScGa8Cu4 cuboctahedra that share edges with four equivalent Sc(2)Ga8Cu4 cuboctahedra, edges with eight equivalent Sc(1)Ga10Cu2 cuboctahedra, faces with four equivalent Sc(1)Ga10Cu2 cuboctahedra, and faces with four equivalent Sc(2)Ga8Cu4 cuboctahedra. Cu(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Ga(3), and two equivalent Ga(2) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), one Ga(2), and two equivalent Ga(3) atoms. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), two equivalent Cu(1), and one Ga(1) atom. In the third Ga site, Ga(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Cu(1), and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2Ga3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.262
_cell_length_b   4.250
_cell_length_c   7.373
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.218
_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
  Sc  Sc0  1  0.000  0.000  0.003  1.0
  Sc  Sc1  1  0.000  0.500  0.498  1.0
  Ga  Ga2  1  0.500  0.500  0.837  1.0
  Ga  Ga3  1  0.500  0.500  0.177  1.0
  Ga  Ga4  1  0.500  0.000  0.656  1.0
  Cu  Cu5  1  0.500  0.000  0.330  1.0
[/CIF]
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