The crystal structure described by Lu2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to two equivalent S(2), three equivalent S(1), and three equivalent S(3) atoms. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. In the third Lu site, Lu(3) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Lu(3), two equivalent Lu(2), and three equivalent Lu(1) atoms to form distorted SLu6 octahedra that share corners with three equivalent S(1)Lu6 octahedra, corners with seven equivalent S(3)Lu5 square pyramids, corners with five equivalent S(2)Lu5 trigonal bipyramids, edges with two equivalent S(1)Lu6 octahedra,  an edgeedge with one S(3)Lu5 square pyramid, edges with three equivalent S(2)Lu5 trigonal bipyramids, faces with two equivalent S(1)Lu6 octahedra, faces with two equivalent S(3)Lu5 square pyramids, and  a faceface with one S(2)Lu5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-47°. In the second S site, S(2) is bonded to one Lu(2), two equivalent Lu(1), and two equivalent Lu(3) atoms to form distorted SLu5 trigonal bipyramids that share corners with five equivalent S(1)Lu6 octahedra, corners with four equivalent S(3)Lu5 square pyramids, corners with four equivalent S(2)Lu5 trigonal bipyramids, edges with three equivalent S(1)Lu6 octahedra, edges with four equivalent S(3)Lu5 square pyramids,  an edgeedge with one S(2)Lu5 trigonal bipyramid,  a faceface with one S(1)Lu6 octahedra, and  a faceface with one S(2)Lu5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-51°. In the third S site, S(3) is bonded to one Lu(2), one Lu(3), and three equivalent Lu(1) atoms to form distorted SLu5 square pyramids that share corners with seven equivalent S(1)Lu6 octahedra, corners with five equivalent S(3)Lu5 square pyramids, corners with four equivalent S(2)Lu5 trigonal bipyramids,  an edgeedge with one S(1)Lu6 octahedra, edges with four equivalent S(2)Lu5 trigonal bipyramids, faces with two equivalent S(1)Lu6 octahedra, and  a faceface with one S(3)Lu5 square pyramid. The corner-sharing octahedral tilt angles range from 14-55°. is represented by the CIF card [CIF]
data_Lu2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.526
_cell_length_b   13.526
_cell_length_c   13.526
_cell_angle_alpha   144.804
_cell_angle_beta   144.804
_cell_angle_gamma   50.627
_symmetry_Int_Tables_number   1
_cell_volume   817.836
_cell_formula_units_Z   8
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
  Lu  Lu0  1  0.723  0.602  0.402  1.0
  Lu  Lu1  1  0.414  0.914  0.500  1.0
  Lu  Lu2  1  0.992  0.625  0.867  1.0
  Lu  Lu3  1  0.336  0.336  0.000  1.0
  Lu  Lu4  1  0.027  0.929  0.379  1.0
  Lu  Lu5  1  0.550  0.648  0.621  1.0
  Lu  Lu6  1  0.758  0.125  0.133  1.0
  Lu  Lu7  1  0.352  0.973  0.902  1.0
  Lu  Lu8  1  0.664  0.664  0.000  1.0
  Lu  Lu9  1  0.375  0.242  0.367  1.0
  Lu  Lu10  1  0.875  0.008  0.633  1.0
  Lu  Lu11  1  0.071  0.450  0.098  1.0
  Lu  Lu12  1  0.086  0.586  0.500  1.0
  Lu  Lu13  1  0.679  0.277  0.879  1.0
  Lu  Lu14  1  0.200  0.321  0.598  1.0
  Lu  Lu15  1  0.398  0.800  0.121  1.0
  S  S16  1  0.497  0.252  0.879  1.0
  S  S17  1  0.708  0.825  0.746  1.0
  S  S18  1  0.373  0.618  0.121  1.0
  S  S19  1  0.253  0.632  0.255  1.0
  S  S20  1  0.377  0.998  0.745  1.0
  S  S21  1  0.079  0.961  0.254  1.0
  S  S22  1  0.846  0.591  0.901  1.0
  S  S23  1  0.042  0.289  0.617  1.0
  S  S24  1  0.055  0.154  0.745  1.0
  S  S25  1  0.690  0.945  0.099  1.0
  S  S26  1  0.671  0.425  0.383  1.0
  S  S27  1  0.575  0.958  0.246  1.0
  S  S28  1  0.711  0.329  0.754  1.0
  S  S29  1  0.409  0.310  0.255  1.0
  S  S30  1  0.175  0.921  0.883  1.0
  S  S31  1  0.368  0.623  0.621  1.0
  S  S32  1  0.382  0.503  0.755  1.0
  S  S33  1  0.039  0.292  0.117  1.0
  S  S34  1  0.002  0.747  0.379  1.0
  S  S35  1  0.904  0.305  0.245  1.0
  S  S36  1  0.060  0.659  0.755  1.0
  S  S37  1  0.748  0.627  0.245  1.0
  S  S38  1  0.695  0.940  0.599  1.0
  S  S39  1  0.341  0.096  0.401  1.0
[/CIF]
.
The crystal structure described by Lu2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to two equivalent S(2), three equivalent S(1), and three equivalent S(3) atoms. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. In the third Lu site, Lu(3) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Lu(3), two equivalent Lu(2), and three equivalent Lu(1) atoms to form distorted SLu6 octahedra that share corners with three equivalent S(1)Lu6 octahedra, corners with seven equivalent S(3)Lu5 square pyramids, corners with five equivalent S(2)Lu5 trigonal bipyramids, edges with two equivalent S(1)Lu6 octahedra,  an edgeedge with one S(3)Lu5 square pyramid, edges with three equivalent S(2)Lu5 trigonal bipyramids, faces with two equivalent S(1)Lu6 octahedra, faces with two equivalent S(3)Lu5 square pyramids, and  a faceface with one S(2)Lu5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-47°. In the second S site, S(2) is bonded to one Lu(2), two equivalent Lu(1), and two equivalent Lu(3) atoms to form distorted SLu5 trigonal bipyramids that share corners with five equivalent S(1)Lu6 octahedra, corners with four equivalent S(3)Lu5 square pyramids, corners with four equivalent S(2)Lu5 trigonal bipyramids, edges with three equivalent S(1)Lu6 octahedra, edges with four equivalent S(3)Lu5 square pyramids,  an edgeedge with one S(2)Lu5 trigonal bipyramid,  a faceface with one S(1)Lu6 octahedra, and  a faceface with one S(2)Lu5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-51°. In the third S site, S(3) is bonded to one Lu(2), one Lu(3), and three equivalent Lu(1) atoms to form distorted SLu5 square pyramids that share corners with seven equivalent S(1)Lu6 octahedra, corners with five equivalent S(3)Lu5 square pyramids, corners with four equivalent S(2)Lu5 trigonal bipyramids,  an edgeedge with one S(1)Lu6 octahedra, edges with four equivalent S(2)Lu5 trigonal bipyramids, faces with two equivalent S(1)Lu6 octahedra, and  a faceface with one S(3)Lu5 square pyramid. The corner-sharing octahedral tilt angles range from 14-55°. is represented by the CIF card [CIF]
data_Lu2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.526
_cell_length_b   13.526
_cell_length_c   13.526
_cell_angle_alpha   144.804
_cell_angle_beta   144.804
_cell_angle_gamma   50.627
_symmetry_Int_Tables_number   1
_cell_volume   817.836
_cell_formula_units_Z   8
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
  Lu  Lu0  1  0.723  0.602  0.402  1.0
  Lu  Lu1  1  0.414  0.914  0.500  1.0
  Lu  Lu2  1  0.992  0.625  0.867  1.0
  Lu  Lu3  1  0.336  0.336  0.000  1.0
  Lu  Lu4  1  0.027  0.929  0.379  1.0
  Lu  Lu5  1  0.550  0.648  0.621  1.0
  Lu  Lu6  1  0.758  0.125  0.133  1.0
  Lu  Lu7  1  0.352  0.973  0.902  1.0
  Lu  Lu8  1  0.664  0.664  0.000  1.0
  Lu  Lu9  1  0.375  0.242  0.367  1.0
  Lu  Lu10  1  0.875  0.008  0.633  1.0
  Lu  Lu11  1  0.071  0.450  0.098  1.0
  Lu  Lu12  1  0.086  0.586  0.500  1.0
  Lu  Lu13  1  0.679  0.277  0.879  1.0
  Lu  Lu14  1  0.200  0.321  0.598  1.0
  Lu  Lu15  1  0.398  0.800  0.121  1.0
  S  S16  1  0.497  0.252  0.879  1.0
  S  S17  1  0.708  0.825  0.746  1.0
  S  S18  1  0.373  0.618  0.121  1.0
  S  S19  1  0.253  0.632  0.255  1.0
  S  S20  1  0.377  0.998  0.745  1.0
  S  S21  1  0.079  0.961  0.254  1.0
  S  S22  1  0.846  0.591  0.901  1.0
  S  S23  1  0.042  0.289  0.617  1.0
  S  S24  1  0.055  0.154  0.745  1.0
  S  S25  1  0.690  0.945  0.099  1.0
  S  S26  1  0.671  0.425  0.383  1.0
  S  S27  1  0.575  0.958  0.246  1.0
  S  S28  1  0.711  0.329  0.754  1.0
  S  S29  1  0.409  0.310  0.255  1.0
  S  S30  1  0.175  0.921  0.883  1.0
  S  S31  1  0.368  0.623  0.621  1.0
  S  S32  1  0.382  0.503  0.755  1.0
  S  S33  1  0.039  0.292  0.117  1.0
  S  S34  1  0.002  0.747  0.379  1.0
  S  S35  1  0.904  0.305  0.245  1.0
  S  S36  1  0.060  0.659  0.755  1.0
  S  S37  1  0.748  0.627  0.245  1.0
  S  S38  1  0.695  0.940  0.599  1.0
  S  S39  1  0.341  0.096  0.401  1.0
[/CIF]
.