The material structure described by UNiS3 crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing NiS6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Ni(1) atoms. In the second S site, S(2) is bonded to two equivalent U(1) and two equivalent Ni(1) atoms to form distorted corner-sharing SU2Ni2 trigonal pyramids. is represented by the CIF file [CIF]
data_UNiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.946
_cell_length_b   7.061
_cell_length_c   8.329
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.684
_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  0.436  0.867  0.250  1.0
  U  U1  1  0.064  0.367  0.250  1.0
  U  U2  1  0.564  0.133  0.750  1.0
  U  U3  1  0.936  0.633  0.750  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.172  0.667  0.052  1.0
  S  S9  1  0.328  0.167  0.448  1.0
  S  S10  1  0.828  0.333  0.552  1.0
  S  S11  1  0.672  0.833  0.948  1.0
  S  S12  1  0.828  0.333  0.948  1.0
  S  S13  1  0.672  0.833  0.552  1.0
  S  S14  1  0.172  0.667  0.448  1.0
  S  S15  1  0.328  0.167  0.052  1.0
  S  S16  1  0.852  0.037  0.250  1.0
  S  S17  1  0.648  0.537  0.250  1.0
  S  S18  1  0.148  0.963  0.750  1.0
  S  S19  1  0.352  0.463  0.750  1.0
[/CIF]
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The material structure described by UNiS3 crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing NiS6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Ni(1) atoms. In the second S site, S(2) is bonded to two equivalent U(1) and two equivalent Ni(1) atoms to form distorted corner-sharing SU2Ni2 trigonal pyramids. is represented by the CIF file [CIF]
data_UNiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.946
_cell_length_b   7.061
_cell_length_c   8.329
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.684
_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  0.436  0.867  0.250  1.0
  U  U1  1  0.064  0.367  0.250  1.0
  U  U2  1  0.564  0.133  0.750  1.0
  U  U3  1  0.936  0.633  0.750  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.172  0.667  0.052  1.0
  S  S9  1  0.328  0.167  0.448  1.0
  S  S10  1  0.828  0.333  0.552  1.0
  S  S11  1  0.672  0.833  0.948  1.0
  S  S12  1  0.828  0.333  0.948  1.0
  S  S13  1  0.672  0.833  0.552  1.0
  S  S14  1  0.172  0.667  0.448  1.0
  S  S15  1  0.328  0.167  0.052  1.0
  S  S16  1  0.852  0.037  0.250  1.0
  S  S17  1  0.648  0.537  0.250  1.0
  S  S18  1  0.148  0.963  0.750  1.0
  S  S19  1  0.352  0.463  0.750  1.0
[/CIF]
.