The material structure described by U3P2S is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to six equivalent P(1) atoms to form UP6 octahedra that share corners with six equivalent U(2)P3S3 octahedra, edges with six equivalent U(2)P3S3 octahedra, and edges with six equivalent U(1)P6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second U site, U(2) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form UP3S3 octahedra that share corners with three equivalent U(2)P3S3 octahedra, corners with three equivalent U(1)P6 octahedra, edges with three equivalent U(1)P6 octahedra, and edges with nine equivalent U(2)P3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. P(1) is bonded to three equivalent U(1) and three equivalent U(2) atoms to form PU6 octahedra that share corners with three equivalent P(1)U6 octahedra, corners with three equivalent S(1)U6 octahedra, edges with three equivalent S(1)U6 octahedra, and edges with nine equivalent P(1)U6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to six equivalent U(2) atoms to form SU6 octahedra that share corners with six equivalent P(1)U6 octahedra, edges with six equivalent P(1)U6 octahedra, and edges with six equivalent S(1)U6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_U3P2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.066
_cell_length_b   4.066
_cell_length_c   9.462
_cell_angle_alpha   89.992
_cell_angle_beta   89.998
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   135.478
_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
  U  U0  1  0.000  0.000  0.500  1.0
  U  U1  1  0.333  0.667  0.166  1.0
  U  U2  1  0.667  0.333  0.834  1.0
  P  P3  1  0.333  0.667  0.669  1.0
  P  P4  1  0.667  0.333  0.331  1.0
  S  S5  1  1.000  0.000  0.000  1.0
[/CIF]
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The material structure described by U3P2S is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to six equivalent P(1) atoms to form UP6 octahedra that share corners with six equivalent U(2)P3S3 octahedra, edges with six equivalent U(2)P3S3 octahedra, and edges with six equivalent U(1)P6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second U site, U(2) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form UP3S3 octahedra that share corners with three equivalent U(2)P3S3 octahedra, corners with three equivalent U(1)P6 octahedra, edges with three equivalent U(1)P6 octahedra, and edges with nine equivalent U(2)P3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. P(1) is bonded to three equivalent U(1) and three equivalent U(2) atoms to form PU6 octahedra that share corners with three equivalent P(1)U6 octahedra, corners with three equivalent S(1)U6 octahedra, edges with three equivalent S(1)U6 octahedra, and edges with nine equivalent P(1)U6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to six equivalent U(2) atoms to form SU6 octahedra that share corners with six equivalent P(1)U6 octahedra, edges with six equivalent P(1)U6 octahedra, and edges with six equivalent S(1)U6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_U3P2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.066
_cell_length_b   4.066
_cell_length_c   9.462
_cell_angle_alpha   89.992
_cell_angle_beta   89.998
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   135.478
_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
  U  U0  1  0.000  0.000  0.500  1.0
  U  U1  1  0.333  0.667  0.166  1.0
  U  U2  1  0.667  0.333  0.834  1.0
  P  P3  1  0.333  0.667  0.669  1.0
  P  P4  1  0.667  0.333  0.331  1.0
  S  S5  1  1.000  0.000  0.000  1.0
[/CIF]
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