The compound described by Ho2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. In the second Ho site, Ho(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 Ho site, Ho(3) is bonded in a 8-coordinate geometry to two equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ho(1), two equivalent Ho(2), and two equivalent Ho(3) atoms to form distorted SHo5 trigonal bipyramids that share corners with five equivalent S(2)Ho6 octahedra, corners with four equivalent S(3)Ho5 square pyramids, corners with four equivalent S(1)Ho5 trigonal bipyramids, edges with three equivalent S(2)Ho6 octahedra, edges with four equivalent S(3)Ho5 square pyramids,  an edgeedge with one S(1)Ho5 trigonal bipyramid,  a faceface with one S(2)Ho6 octahedra, and  a faceface with one S(1)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-50°. In the second S site, S(2) is bonded to one Ho(2), two equivalent Ho(1), and three equivalent Ho(3) atoms to form distorted SHo6 octahedra that share corners with three equivalent S(2)Ho6 octahedra, corners with seven equivalent S(3)Ho5 square pyramids, corners with five equivalent S(1)Ho5 trigonal bipyramids, edges with two equivalent S(2)Ho6 octahedra,  an edgeedge with one S(3)Ho5 square pyramid, edges with three equivalent S(1)Ho5 trigonal bipyramids, faces with two equivalent S(2)Ho6 octahedra, faces with two equivalent S(3)Ho5 square pyramids, and  a faceface with one S(1)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-48°. In the third S site, S(3) is bonded to one Ho(1), one Ho(2), and three equivalent Ho(3) atoms to form distorted SHo5 square pyramids that share corners with seven equivalent S(2)Ho6 octahedra, corners with five equivalent S(3)Ho5 square pyramids, corners with four equivalent S(1)Ho5 trigonal bipyramids,  an edgeedge with one S(2)Ho6 octahedra, edges with four equivalent S(1)Ho5 trigonal bipyramids, faces with two equivalent S(2)Ho6 octahedra, and  a faceface with one S(3)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 13-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.706
_cell_length_b   13.706
_cell_length_c   13.706
_cell_angle_alpha   144.808
_cell_angle_beta   144.808
_cell_angle_gamma   50.621
_symmetry_Int_Tables_number   1
_cell_volume   850.822
_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
  Ho  Ho0  1  0.166  0.166  0.000  1.0
  Ho  Ho1  1  0.875  0.506  0.131  1.0
  Ho  Ho2  1  0.177  0.298  0.398  1.0
  Ho  Ho3  1  0.584  0.084  0.500  1.0
  Ho  Ho4  1  0.375  0.744  0.869  1.0
  Ho  Ho5  1  0.901  0.779  0.602  1.0
  Ho  Ho6  1  0.221  0.823  0.121  1.0
  Ho  Ho7  1  0.494  0.625  0.369  1.0
  Ho  Ho8  1  0.916  0.416  0.500  1.0
  Ho  Ho9  1  0.256  0.125  0.631  1.0
  Ho  Ho10  1  0.702  0.099  0.879  1.0
  Ho  Ho11  1  0.834  0.834  0.000  1.0
  Ho  Ho12  1  0.529  0.151  0.102  1.0
  Ho  Ho13  1  0.849  0.952  0.379  1.0
  Ho  Ho14  1  0.573  0.471  0.621  1.0
  Ho  Ho15  1  0.048  0.427  0.898  1.0
  S  S16  1  0.074  0.828  0.613  1.0
  S  S17  1  0.864  0.251  0.746  1.0
  S  S18  1  0.504  0.118  0.254  1.0
  S  S19  1  0.886  0.132  0.886  1.0
  S  S20  1  0.246  0.999  0.114  1.0
  S  S21  1  0.676  0.789  0.254  1.0
  S  S22  1  0.215  0.461  0.387  1.0
  S  S23  1  0.535  0.422  0.746  1.0
  S  S24  1  0.404  0.157  0.595  1.0
  S  S25  1  0.191  0.596  0.753  1.0
  S  S26  1  0.211  0.465  0.887  1.0
  S  S27  1  0.843  0.438  0.247  1.0
  S  S28  1  0.578  0.324  0.113  1.0
  S  S29  1  0.562  0.809  0.405  1.0
  S  S30  1  0.001  0.114  0.246  1.0
  S  S31  1  0.868  0.754  0.754  1.0
  S  S32  1  0.749  0.496  0.614  1.0
  S  S33  1  0.539  0.926  0.754  1.0
  S  S34  1  0.172  0.785  0.246  1.0
  S  S35  1  0.559  0.812  0.905  1.0
  S  S36  1  0.907  0.654  0.095  1.0
  S  S37  1  0.346  0.441  0.253  1.0
  S  S38  1  0.882  0.136  0.386  1.0
  S  S39  1  0.188  0.093  0.747  1.0
[/CIF]
.
The compound described by Ho2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. In the second Ho site, Ho(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 Ho site, Ho(3) is bonded in a 8-coordinate geometry to two equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ho(1), two equivalent Ho(2), and two equivalent Ho(3) atoms to form distorted SHo5 trigonal bipyramids that share corners with five equivalent S(2)Ho6 octahedra, corners with four equivalent S(3)Ho5 square pyramids, corners with four equivalent S(1)Ho5 trigonal bipyramids, edges with three equivalent S(2)Ho6 octahedra, edges with four equivalent S(3)Ho5 square pyramids,  an edgeedge with one S(1)Ho5 trigonal bipyramid,  a faceface with one S(2)Ho6 octahedra, and  a faceface with one S(1)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-50°. In the second S site, S(2) is bonded to one Ho(2), two equivalent Ho(1), and three equivalent Ho(3) atoms to form distorted SHo6 octahedra that share corners with three equivalent S(2)Ho6 octahedra, corners with seven equivalent S(3)Ho5 square pyramids, corners with five equivalent S(1)Ho5 trigonal bipyramids, edges with two equivalent S(2)Ho6 octahedra,  an edgeedge with one S(3)Ho5 square pyramid, edges with three equivalent S(1)Ho5 trigonal bipyramids, faces with two equivalent S(2)Ho6 octahedra, faces with two equivalent S(3)Ho5 square pyramids, and  a faceface with one S(1)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-48°. In the third S site, S(3) is bonded to one Ho(1), one Ho(2), and three equivalent Ho(3) atoms to form distorted SHo5 square pyramids that share corners with seven equivalent S(2)Ho6 octahedra, corners with five equivalent S(3)Ho5 square pyramids, corners with four equivalent S(1)Ho5 trigonal bipyramids,  an edgeedge with one S(2)Ho6 octahedra, edges with four equivalent S(1)Ho5 trigonal bipyramids, faces with two equivalent S(2)Ho6 octahedra, and  a faceface with one S(3)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 13-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.706
_cell_length_b   13.706
_cell_length_c   13.706
_cell_angle_alpha   144.808
_cell_angle_beta   144.808
_cell_angle_gamma   50.621
_symmetry_Int_Tables_number   1
_cell_volume   850.822
_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
  Ho  Ho0  1  0.166  0.166  0.000  1.0
  Ho  Ho1  1  0.875  0.506  0.131  1.0
  Ho  Ho2  1  0.177  0.298  0.398  1.0
  Ho  Ho3  1  0.584  0.084  0.500  1.0
  Ho  Ho4  1  0.375  0.744  0.869  1.0
  Ho  Ho5  1  0.901  0.779  0.602  1.0
  Ho  Ho6  1  0.221  0.823  0.121  1.0
  Ho  Ho7  1  0.494  0.625  0.369  1.0
  Ho  Ho8  1  0.916  0.416  0.500  1.0
  Ho  Ho9  1  0.256  0.125  0.631  1.0
  Ho  Ho10  1  0.702  0.099  0.879  1.0
  Ho  Ho11  1  0.834  0.834  0.000  1.0
  Ho  Ho12  1  0.529  0.151  0.102  1.0
  Ho  Ho13  1  0.849  0.952  0.379  1.0
  Ho  Ho14  1  0.573  0.471  0.621  1.0
  Ho  Ho15  1  0.048  0.427  0.898  1.0
  S  S16  1  0.074  0.828  0.613  1.0
  S  S17  1  0.864  0.251  0.746  1.0
  S  S18  1  0.504  0.118  0.254  1.0
  S  S19  1  0.886  0.132  0.886  1.0
  S  S20  1  0.246  0.999  0.114  1.0
  S  S21  1  0.676  0.789  0.254  1.0
  S  S22  1  0.215  0.461  0.387  1.0
  S  S23  1  0.535  0.422  0.746  1.0
  S  S24  1  0.404  0.157  0.595  1.0
  S  S25  1  0.191  0.596  0.753  1.0
  S  S26  1  0.211  0.465  0.887  1.0
  S  S27  1  0.843  0.438  0.247  1.0
  S  S28  1  0.578  0.324  0.113  1.0
  S  S29  1  0.562  0.809  0.405  1.0
  S  S30  1  0.001  0.114  0.246  1.0
  S  S31  1  0.868  0.754  0.754  1.0
  S  S32  1  0.749  0.496  0.614  1.0
  S  S33  1  0.539  0.926  0.754  1.0
  S  S34  1  0.172  0.785  0.246  1.0
  S  S35  1  0.559  0.812  0.905  1.0
  S  S36  1  0.907  0.654  0.095  1.0
  S  S37  1  0.346  0.441  0.253  1.0
  S  S38  1  0.882  0.136  0.386  1.0
  S  S39  1  0.188  0.093  0.747  1.0
[/CIF]
.