The material structure described by GdRuGa3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 14-coordinate geometry to four equivalent Ru(2); two equivalent Ga(1); and eight Ga(2,2) atoms. In the second Gd site, Gd(2) is bonded in a 14-coordinate geometry to two equivalent Ru(1); two equivalent Ru(2); two equivalent Ga(1); and eight Ga(2,2) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to four equivalent Gd(2) and eight Ga(2,2) atoms to form distorted RuGd4Ga8 cuboctahedra that share corners with four equivalent Ru(1)Gd4Ga8 cuboctahedra, edges with four equivalent Ga(1)Gd6 octahedra, and faces with eight equivalent Ru(2)Gd4Ga8 cuboctahedra. In the second Ru site, Ru(2) is bonded to two equivalent Gd(1); two equivalent Gd(2); and eight Ga(2,2) atoms to form distorted RuGd4Ga8 cuboctahedra that share corners with four equivalent Ru(2)Gd4Ga8 cuboctahedra, edges with four equivalent Ga(1)Gd6 octahedra, faces with four equivalent Ru(1)Gd4Ga8 cuboctahedra, and faces with four equivalent Ru(2)Gd4Ga8 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent Gd(1) and four equivalent Gd(2) atoms to form GaGd6 octahedra that share corners with six equivalent Ga(1)Gd6 octahedra, edges with four equivalent Ru(1)Gd4Ga8 cuboctahedra, and edges with eight equivalent Ru(2)Gd4Ga8 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to one Gd(1), two equivalent Gd(2), one Ru(1), two equivalent Ru(2), and three equivalent Ga(2) atoms. In the third Ga site, Ga(2) is bonded in a 9-coordinate geometry to one Gd(1); two equivalent Gd(2); one Ru(1); two equivalent Ru(2); and three Ga(2,2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdGa3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   6.421
_cell_length_c   6.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.297
_cell_formula_units_Z   3
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
  Gd  Gd0  1  0.500  0.500  0.000  1.0
  Gd  Gd1  1  0.500  0.000  0.500  1.0
  Gd  Gd2  1  0.000  0.500  0.500  1.0
  Ga  Ga3  1  0.500  0.500  0.500  1.0
  Ga  Ga4  1  0.207  0.207  0.793  1.0
  Ga  Ga5  1  0.207  0.793  0.207  1.0
  Ga  Ga6  1  0.793  0.207  0.207  1.0
  Ga  Ga7  1  0.793  0.793  0.793  1.0
  Ga  Ga8  1  0.793  0.793  0.207  1.0
  Ga  Ga9  1  0.793  0.207  0.793  1.0
  Ga  Ga10  1  0.207  0.793  0.793  1.0
  Ga  Ga11  1  0.207  0.207  0.207  1.0
  Ru  Ru12  1  0.000  0.000  0.500  1.0
  Ru  Ru13  1  0.000  0.500  0.000  1.0
  Ru  Ru14  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by GdRuGa3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 14-coordinate geometry to four equivalent Ru(2); two equivalent Ga(1); and eight Ga(2,2) atoms. In the second Gd site, Gd(2) is bonded in a 14-coordinate geometry to two equivalent Ru(1); two equivalent Ru(2); two equivalent Ga(1); and eight Ga(2,2) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to four equivalent Gd(2) and eight Ga(2,2) atoms to form distorted RuGd4Ga8 cuboctahedra that share corners with four equivalent Ru(1)Gd4Ga8 cuboctahedra, edges with four equivalent Ga(1)Gd6 octahedra, and faces with eight equivalent Ru(2)Gd4Ga8 cuboctahedra. In the second Ru site, Ru(2) is bonded to two equivalent Gd(1); two equivalent Gd(2); and eight Ga(2,2) atoms to form distorted RuGd4Ga8 cuboctahedra that share corners with four equivalent Ru(2)Gd4Ga8 cuboctahedra, edges with four equivalent Ga(1)Gd6 octahedra, faces with four equivalent Ru(1)Gd4Ga8 cuboctahedra, and faces with four equivalent Ru(2)Gd4Ga8 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent Gd(1) and four equivalent Gd(2) atoms to form GaGd6 octahedra that share corners with six equivalent Ga(1)Gd6 octahedra, edges with four equivalent Ru(1)Gd4Ga8 cuboctahedra, and edges with eight equivalent Ru(2)Gd4Ga8 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to one Gd(1), two equivalent Gd(2), one Ru(1), two equivalent Ru(2), and three equivalent Ga(2) atoms. In the third Ga site, Ga(2) is bonded in a 9-coordinate geometry to one Gd(1); two equivalent Gd(2); one Ru(1); two equivalent Ru(2); and three Ga(2,2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdGa3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   6.421
_cell_length_c   6.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.297
_cell_formula_units_Z   3
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
  Gd  Gd0  1  0.500  0.500  0.000  1.0
  Gd  Gd1  1  0.500  0.000  0.500  1.0
  Gd  Gd2  1  0.000  0.500  0.500  1.0
  Ga  Ga3  1  0.500  0.500  0.500  1.0
  Ga  Ga4  1  0.207  0.207  0.793  1.0
  Ga  Ga5  1  0.207  0.793  0.207  1.0
  Ga  Ga6  1  0.793  0.207  0.207  1.0
  Ga  Ga7  1  0.793  0.793  0.793  1.0
  Ga  Ga8  1  0.793  0.793  0.207  1.0
  Ga  Ga9  1  0.793  0.207  0.793  1.0
  Ga  Ga10  1  0.207  0.793  0.793  1.0
  Ga  Ga11  1  0.207  0.207  0.207  1.0
  Ru  Ru12  1  0.000  0.000  0.500  1.0
  Ru  Ru13  1  0.000  0.500  0.000  1.0
  Ru  Ru14  1  0.500  0.000  0.000  1.0
[/CIF]
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