The material structure described by U3S5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 10-coordinate geometry to two equivalent S(2) and eight equivalent S(1) atoms. In the second U site, U(2) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to four equivalent U(1) atoms to form SU4 tetrahedra that share corners with sixteen equivalent S(1)U6 pentagonal pyramids, edges with eight equivalent S(1)U6 pentagonal pyramids, and edges with two equivalent S(2)U4 tetrahedra. In the second S site, S(1) is bonded to two equivalent U(2) and four equivalent U(1) atoms to form distorted SU6 pentagonal pyramids that share corners with fifteen equivalent S(1)U6 pentagonal pyramids, corners with four equivalent S(2)U4 tetrahedra, edges with three equivalent S(1)U6 pentagonal pyramids, edges with two equivalent S(2)U4 tetrahedra, and faces with seven equivalent S(1)U6 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_U3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.983
_cell_length_b   7.983
_cell_length_c   7.983
_cell_angle_alpha   97.273
_cell_angle_beta   97.273
_cell_angle_gamma   138.315
_symmetry_Int_Tables_number   1
_cell_volume   316.173
_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  0.658  0.158  0.816  1.0
  U  U1  1  0.342  0.842  0.184  1.0
  U  U2  1  0.842  0.658  0.500  1.0
  U  U3  1  0.158  0.342  0.500  1.0
  U  U4  1  0.750  0.750  0.000  1.0
  U  U5  1  0.250  0.250  0.000  1.0
  S  S6  1  0.216  0.081  0.297  1.0
  S  S7  1  0.784  0.919  0.703  1.0
  S  S8  1  0.284  0.581  0.865  1.0
  S  S9  1  0.716  0.419  0.135  1.0
  S  S10  1  0.081  0.784  0.865  1.0
  S  S11  1  0.919  0.216  0.135  1.0
  S  S12  1  0.581  0.716  0.297  1.0
  S  S13  1  0.419  0.284  0.703  1.0
  S  S14  1  0.250  0.750  0.500  1.0
  S  S15  1  0.750  0.250  0.500  1.0
[/CIF]
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The material structure described by U3S5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 10-coordinate geometry to two equivalent S(2) and eight equivalent S(1) atoms. In the second U site, U(2) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to four equivalent U(1) atoms to form SU4 tetrahedra that share corners with sixteen equivalent S(1)U6 pentagonal pyramids, edges with eight equivalent S(1)U6 pentagonal pyramids, and edges with two equivalent S(2)U4 tetrahedra. In the second S site, S(1) is bonded to two equivalent U(2) and four equivalent U(1) atoms to form distorted SU6 pentagonal pyramids that share corners with fifteen equivalent S(1)U6 pentagonal pyramids, corners with four equivalent S(2)U4 tetrahedra, edges with three equivalent S(1)U6 pentagonal pyramids, edges with two equivalent S(2)U4 tetrahedra, and faces with seven equivalent S(1)U6 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_U3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.983
_cell_length_b   7.983
_cell_length_c   7.983
_cell_angle_alpha   97.273
_cell_angle_beta   97.273
_cell_angle_gamma   138.315
_symmetry_Int_Tables_number   1
_cell_volume   316.173
_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  0.658  0.158  0.816  1.0
  U  U1  1  0.342  0.842  0.184  1.0
  U  U2  1  0.842  0.658  0.500  1.0
  U  U3  1  0.158  0.342  0.500  1.0
  U  U4  1  0.750  0.750  0.000  1.0
  U  U5  1  0.250  0.250  0.000  1.0
  S  S6  1  0.216  0.081  0.297  1.0
  S  S7  1  0.784  0.919  0.703  1.0
  S  S8  1  0.284  0.581  0.865  1.0
  S  S9  1  0.716  0.419  0.135  1.0
  S  S10  1  0.081  0.784  0.865  1.0
  S  S11  1  0.919  0.216  0.135  1.0
  S  S12  1  0.581  0.716  0.297  1.0
  S  S13  1  0.419  0.284  0.703  1.0
  S  S14  1  0.250  0.750  0.500  1.0
  S  S15  1  0.750  0.250  0.500  1.0
[/CIF]
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