The material structure described by USSe crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 9-coordinate geometry to five equivalent Se(1) and four equivalent S(1) atoms. Se(1) is bonded to five equivalent U(1) atoms to form distorted SeU5 trigonal bipyramids that share corners with eight equivalent S(1)U4 tetrahedra, corners with eight equivalent Se(1)U5 trigonal bipyramids, edges with six equivalent S(1)U4 tetrahedra, and edges with six equivalent Se(1)U5 trigonal bipyramids. S(1) is bonded to four equivalent U(1) atoms to form SU4 tetrahedra that share corners with eight equivalent S(1)U4 tetrahedra, corners with eight equivalent Se(1)U5 trigonal bipyramids, edges with two equivalent S(1)U4 tetrahedra, and edges with six equivalent Se(1)U5 trigonal bipyramids. is represented by the CIF file [CIF]
data_USeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.148
_cell_length_b   7.375
_cell_length_c   8.689
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.826
_cell_formula_units_Z   4
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  0.250  0.729  0.374  1.0
  U  U1  1  0.750  0.271  0.626  1.0
  U  U2  1  0.250  0.229  0.126  1.0
  U  U3  1  0.750  0.771  0.874  1.0
  Se  Se4  1  0.750  0.533  0.162  1.0
  Se  Se5  1  0.250  0.467  0.838  1.0
  Se  Se6  1  0.750  0.033  0.338  1.0
  Se  Se7  1  0.250  0.967  0.662  1.0
  S  S8  1  0.250  0.358  0.429  1.0
  S  S9  1  0.750  0.642  0.571  1.0
  S  S10  1  0.250  0.858  0.071  1.0
  S  S11  1  0.750  0.142  0.929  1.0
[/CIF]
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The material structure described by USSe crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 9-coordinate geometry to five equivalent Se(1) and four equivalent S(1) atoms. Se(1) is bonded to five equivalent U(1) atoms to form distorted SeU5 trigonal bipyramids that share corners with eight equivalent S(1)U4 tetrahedra, corners with eight equivalent Se(1)U5 trigonal bipyramids, edges with six equivalent S(1)U4 tetrahedra, and edges with six equivalent Se(1)U5 trigonal bipyramids. S(1) is bonded to four equivalent U(1) atoms to form SU4 tetrahedra that share corners with eight equivalent S(1)U4 tetrahedra, corners with eight equivalent Se(1)U5 trigonal bipyramids, edges with two equivalent S(1)U4 tetrahedra, and edges with six equivalent Se(1)U5 trigonal bipyramids. is represented by the CIF file [CIF]
data_USeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.148
_cell_length_b   7.375
_cell_length_c   8.689
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.826
_cell_formula_units_Z   4
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  0.250  0.729  0.374  1.0
  U  U1  1  0.750  0.271  0.626  1.0
  U  U2  1  0.250  0.229  0.126  1.0
  U  U3  1  0.750  0.771  0.874  1.0
  Se  Se4  1  0.750  0.533  0.162  1.0
  Se  Se5  1  0.250  0.467  0.838  1.0
  Se  Se6  1  0.750  0.033  0.338  1.0
  Se  Se7  1  0.250  0.967  0.662  1.0
  S  S8  1  0.250  0.358  0.429  1.0
  S  S9  1  0.750  0.642  0.571  1.0
  S  S10  1  0.250  0.858  0.071  1.0
  S  S11  1  0.750  0.142  0.929  1.0
[/CIF]
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