The compound described by Ho2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 3-coordinate geometry to two equivalent Fe(2), six equivalent Fe(4), and three equivalent H(1) atoms. In the second Ho site, Ho(2) is bonded in a trigonal planar geometry to three equivalent H(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to two equivalent Ho(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Fe(3) atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent Fe(4)Ho2Fe10 cuboctahedra, corners with two equivalent H(1)Ho2Fe4 octahedra, faces with six equivalent Fe(4)Ho2Fe10 cuboctahedra, and faces with four equivalent H(1)Ho2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(2), two equivalent Fe(4), and one H(1) atom. In the third Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Ho(1), one Fe(2), three equivalent Fe(3), three equivalent Fe(4), and six equivalent Fe(1) atoms. In the fourth Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(2), two equivalent Fe(4), and one H(1) atom. H(1) is bonded to one Ho(1), one Ho(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form HHo2Fe4 octahedra that share corners with two equivalent Fe(4)Ho2Fe10 cuboctahedra, corners with four equivalent H(1)Ho2Fe4 octahedra, and faces with four equivalent Fe(4)Ho2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho2Fe17H3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.548
_cell_length_b   8.548
_cell_length_c   8.172
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   517.134
_cell_formula_units_Z   2
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  0.333  0.667  0.250  1.0
  Ho  Ho1  1  0.667  0.333  0.750  1.0
  Ho  Ho2  1  0.000  0.000  0.250  1.0
  Ho  Ho3  1  0.000  0.000  0.750  1.0
  Fe  Fe4  1  0.377  0.049  0.250  1.0
  Fe  Fe5  1  0.623  0.951  0.750  1.0
  Fe  Fe6  1  0.951  0.329  0.250  1.0
  Fe  Fe7  1  0.049  0.377  0.750  1.0
  Fe  Fe8  1  0.049  0.671  0.750  1.0
  Fe  Fe9  1  0.951  0.623  0.250  1.0
  Fe  Fe10  1  0.671  0.623  0.250  1.0
  Fe  Fe11  1  0.329  0.951  0.750  1.0
  Fe  Fe12  1  0.329  0.377  0.750  1.0
  Fe  Fe13  1  0.671  0.049  0.250  1.0
  Fe  Fe14  1  0.623  0.671  0.750  1.0
  Fe  Fe15  1  0.377  0.329  0.250  1.0
  Fe  Fe16  1  0.333  0.667  0.604  1.0
  Fe  Fe17  1  0.667  0.333  0.396  1.0
  Fe  Fe18  1  0.667  0.333  0.104  1.0
  Fe  Fe19  1  0.333  0.667  0.896  1.0
  Fe  Fe20  1  0.167  0.334  0.017  1.0
  Fe  Fe21  1  0.833  0.666  0.983  1.0
  Fe  Fe22  1  0.666  0.833  0.017  1.0
  Fe  Fe23  1  0.833  0.666  0.517  1.0
  Fe  Fe24  1  0.334  0.167  0.983  1.0
  Fe  Fe25  1  0.167  0.334  0.483  1.0
  Fe  Fe26  1  0.167  0.833  0.017  1.0
  Fe  Fe27  1  0.334  0.167  0.517  1.0
  Fe  Fe28  1  0.833  0.167  0.983  1.0
  Fe  Fe29  1  0.666  0.833  0.483  1.0
  Fe  Fe30  1  0.833  0.167  0.517  1.0
  Fe  Fe31  1  0.167  0.833  0.483  1.0
  Fe  Fe32  1  0.500  0.000  0.000  1.0
  Fe  Fe33  1  0.000  0.500  0.000  1.0
  Fe  Fe34  1  0.500  0.000  0.500  1.0
  Fe  Fe35  1  0.500  0.500  0.000  1.0
  Fe  Fe36  1  0.000  0.500  0.500  1.0
  Fe  Fe37  1  0.500  0.500  0.500  1.0
  H  H38  1  0.165  0.330  0.250  1.0
  H  H39  1  0.835  0.670  0.750  1.0
  H  H40  1  0.670  0.835  0.250  1.0
  H  H41  1  0.330  0.165  0.750  1.0
  H  H42  1  0.165  0.835  0.250  1.0
  H  H43  1  0.835  0.165  0.750  1.0
[/CIF]
.
The compound described by Ho2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 3-coordinate geometry to two equivalent Fe(2), six equivalent Fe(4), and three equivalent H(1) atoms. In the second Ho site, Ho(2) is bonded in a trigonal planar geometry to three equivalent H(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to two equivalent Ho(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Fe(3) atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent Fe(4)Ho2Fe10 cuboctahedra, corners with two equivalent H(1)Ho2Fe4 octahedra, faces with six equivalent Fe(4)Ho2Fe10 cuboctahedra, and faces with four equivalent H(1)Ho2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(2), two equivalent Fe(4), and one H(1) atom. In the third Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Ho(1), one Fe(2), three equivalent Fe(3), three equivalent Fe(4), and six equivalent Fe(1) atoms. In the fourth Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(2), two equivalent Fe(4), and one H(1) atom. H(1) is bonded to one Ho(1), one Ho(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form HHo2Fe4 octahedra that share corners with two equivalent Fe(4)Ho2Fe10 cuboctahedra, corners with four equivalent H(1)Ho2Fe4 octahedra, and faces with four equivalent Fe(4)Ho2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho2Fe17H3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.548
_cell_length_b   8.548
_cell_length_c   8.172
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   517.134
_cell_formula_units_Z   2
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  0.333  0.667  0.250  1.0
  Ho  Ho1  1  0.667  0.333  0.750  1.0
  Ho  Ho2  1  0.000  0.000  0.250  1.0
  Ho  Ho3  1  0.000  0.000  0.750  1.0
  Fe  Fe4  1  0.377  0.049  0.250  1.0
  Fe  Fe5  1  0.623  0.951  0.750  1.0
  Fe  Fe6  1  0.951  0.329  0.250  1.0
  Fe  Fe7  1  0.049  0.377  0.750  1.0
  Fe  Fe8  1  0.049  0.671  0.750  1.0
  Fe  Fe9  1  0.951  0.623  0.250  1.0
  Fe  Fe10  1  0.671  0.623  0.250  1.0
  Fe  Fe11  1  0.329  0.951  0.750  1.0
  Fe  Fe12  1  0.329  0.377  0.750  1.0
  Fe  Fe13  1  0.671  0.049  0.250  1.0
  Fe  Fe14  1  0.623  0.671  0.750  1.0
  Fe  Fe15  1  0.377  0.329  0.250  1.0
  Fe  Fe16  1  0.333  0.667  0.604  1.0
  Fe  Fe17  1  0.667  0.333  0.396  1.0
  Fe  Fe18  1  0.667  0.333  0.104  1.0
  Fe  Fe19  1  0.333  0.667  0.896  1.0
  Fe  Fe20  1  0.167  0.334  0.017  1.0
  Fe  Fe21  1  0.833  0.666  0.983  1.0
  Fe  Fe22  1  0.666  0.833  0.017  1.0
  Fe  Fe23  1  0.833  0.666  0.517  1.0
  Fe  Fe24  1  0.334  0.167  0.983  1.0
  Fe  Fe25  1  0.167  0.334  0.483  1.0
  Fe  Fe26  1  0.167  0.833  0.017  1.0
  Fe  Fe27  1  0.334  0.167  0.517  1.0
  Fe  Fe28  1  0.833  0.167  0.983  1.0
  Fe  Fe29  1  0.666  0.833  0.483  1.0
  Fe  Fe30  1  0.833  0.167  0.517  1.0
  Fe  Fe31  1  0.167  0.833  0.483  1.0
  Fe  Fe32  1  0.500  0.000  0.000  1.0
  Fe  Fe33  1  0.000  0.500  0.000  1.0
  Fe  Fe34  1  0.500  0.000  0.500  1.0
  Fe  Fe35  1  0.500  0.500  0.000  1.0
  Fe  Fe36  1  0.000  0.500  0.500  1.0
  Fe  Fe37  1  0.500  0.500  0.500  1.0
  H  H38  1  0.165  0.330  0.250  1.0
  H  H39  1  0.835  0.670  0.750  1.0
  H  H40  1  0.670  0.835  0.250  1.0
  H  H41  1  0.330  0.165  0.750  1.0
  H  H42  1  0.165  0.835  0.250  1.0
  H  H43  1  0.835  0.165  0.750  1.0
[/CIF]
.