The material structure described by U2RuSi3 crystallizes in the trigonal P-3m1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to twelve equivalent Si(1) atoms to form USi12 cuboctahedra that share edges with twelve equivalent U(2)Si8Ru4 cuboctahedra, faces with two equivalent U(1)Si12 cuboctahedra, and faces with six equivalent U(2)Si8Ru4 cuboctahedra. In the second U site, U(2) is bonded to four equivalent Ru(1) and eight equivalent Si(1) atoms to form USi8Ru4 cuboctahedra that share edges with four equivalent U(1)Si12 cuboctahedra, edges with eight equivalent U(2)Si8Ru4 cuboctahedra, faces with two equivalent U(1)Si12 cuboctahedra, and faces with six equivalent U(2)Si8Ru4 cuboctahedra. Ru(1) is bonded in a 9-coordinate geometry to six equivalent U(2) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent U(1), four equivalent U(2), one Ru(1), and two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_U2Si3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.202
_cell_length_b   8.202
_cell_length_c   3.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   220.321
_cell_formula_units_Z   2
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
  U  U0  1  0.000  0.000  0.000  1.0
  U  U1  1  0.000  0.500  0.000  1.0
  U  U2  1  0.500  0.500  0.000  1.0
  U  U3  1  0.500  0.000  0.000  1.0
  Si  Si4  1  0.672  0.836  0.510  1.0
  Si  Si5  1  0.164  0.836  0.510  1.0
  Si  Si6  1  0.164  0.328  0.510  1.0
  Si  Si7  1  0.328  0.164  0.490  1.0
  Si  Si8  1  0.836  0.164  0.490  1.0
  Si  Si9  1  0.836  0.672  0.490  1.0
  Ru  Ru10  1  0.333  0.667  0.473  1.0
  Ru  Ru11  1  0.667  0.333  0.527  1.0
[/CIF]
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The material structure described by U2RuSi3 crystallizes in the trigonal P-3m1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to twelve equivalent Si(1) atoms to form USi12 cuboctahedra that share edges with twelve equivalent U(2)Si8Ru4 cuboctahedra, faces with two equivalent U(1)Si12 cuboctahedra, and faces with six equivalent U(2)Si8Ru4 cuboctahedra. In the second U site, U(2) is bonded to four equivalent Ru(1) and eight equivalent Si(1) atoms to form USi8Ru4 cuboctahedra that share edges with four equivalent U(1)Si12 cuboctahedra, edges with eight equivalent U(2)Si8Ru4 cuboctahedra, faces with two equivalent U(1)Si12 cuboctahedra, and faces with six equivalent U(2)Si8Ru4 cuboctahedra. Ru(1) is bonded in a 9-coordinate geometry to six equivalent U(2) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent U(1), four equivalent U(2), one Ru(1), and two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_U2Si3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.202
_cell_length_b   8.202
_cell_length_c   3.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   220.321
_cell_formula_units_Z   2
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
  U  U0  1  0.000  0.000  0.000  1.0
  U  U1  1  0.000  0.500  0.000  1.0
  U  U2  1  0.500  0.500  0.000  1.0
  U  U3  1  0.500  0.000  0.000  1.0
  Si  Si4  1  0.672  0.836  0.510  1.0
  Si  Si5  1  0.164  0.836  0.510  1.0
  Si  Si6  1  0.164  0.328  0.510  1.0
  Si  Si7  1  0.328  0.164  0.490  1.0
  Si  Si8  1  0.836  0.164  0.490  1.0
  Si  Si9  1  0.836  0.672  0.490  1.0
  Ru  Ru10  1  0.333  0.667  0.473  1.0
  Ru  Ru11  1  0.667  0.333  0.527  1.0
[/CIF]
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