The material described by Hf8Mo5S crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Mo(4), one Mo(6), and one S(1) atom. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(5), two equivalent Mo(2), two equivalent Mo(6), and one S(1) atom. In the third Hf site, Hf(3) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), one Mo(5), one Mo(6), and one S(2) atom. In the fourth Hf site, Hf(4) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(4), two equivalent Mo(6), and one S(2) atom. In the fifth Hf site, Hf(5) is bonded in a 5-coordinate geometry to two equivalent Mo(2), two equivalent Mo(6), and one S(1) atom. In the sixth Hf site, Hf(6) is bonded in a linear geometry to one Mo(4) and one Mo(5) atom. In the seventh Hf site, Hf(7) is bonded in a 1-coordinate geometry to two equivalent Mo(4) and one S(2) atom. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Hf(2), one Hf(4), two equivalent Hf(1), two equivalent Hf(3), one Mo(3), one Mo(5), two equivalent Mo(2), and two equivalent Mo(4) atoms to form face-sharing MoHf6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to one Hf(5), two equivalent Hf(1), two equivalent Hf(2), two equivalent Hf(3), one Mo(2), one Mo(3), one Mo(6), and two equivalent Mo(1) atoms. In the third Mo site, Mo(3) is bonded in a 12-coordinate geometry to two equivalent Hf(4), four equivalent Hf(1), two equivalent Mo(1), two equivalent Mo(2), and two equivalent Mo(6) atoms. In the fourth Mo site, Mo(4) is bonded in a 12-coordinate geometry to one Hf(6), one Hf(7), two equivalent Hf(1), two equivalent Hf(3), two equivalent Hf(4), one Mo(4), one Mo(5), and two equivalent Mo(1) atoms. In the fifth Mo site, Mo(5) is bonded in a 12-coordinate geometry to two equivalent Hf(2), two equivalent Hf(6), four equivalent Hf(3), two equivalent Mo(1), and two equivalent Mo(4) atoms. In the sixth Mo site, Mo(6) is bonded in a 12-coordinate geometry to one Hf(5), two equivalent Hf(1), two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(4), one Mo(2), one Mo(3), and one Mo(6) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to one Hf(5), two equivalent Hf(2), and four equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Hf(7), two equivalent Hf(4), and four equivalent Hf(3) atoms. is represented by the CIF file [CIF]
data_Hf8Mo5S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.421
_cell_length_b   8.421
_cell_length_c   8.465
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.496
_symmetry_Int_Tables_number   1
_cell_volume   546.329
_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
  Hf  Hf0  1  0.183  0.392  0.190  1.0
  Hf  Hf1  1  0.608  0.817  0.190  1.0
  Hf  Hf2  1  0.204  0.796  0.190  1.0
  Hf  Hf3  1  0.815  0.607  0.297  1.0
  Hf  Hf4  1  0.393  0.185  0.297  1.0
  Hf  Hf5  1  0.792  0.208  0.301  1.0
  Hf  Hf6  1  0.815  0.607  0.703  1.0
  Hf  Hf7  1  0.393  0.185  0.703  1.0
  Hf  Hf8  1  0.792  0.208  0.699  1.0
  Hf  Hf9  1  0.183  0.392  0.810  1.0
  Hf  Hf10  1  0.608  0.817  0.810  1.0
  Hf  Hf11  1  0.204  0.796  0.810  1.0
  Hf  Hf12  1  0.562  0.438  0.000  1.0
  Hf  Hf13  1  0.455  0.907  0.500  1.0
  Hf  Hf14  1  0.093  0.545  0.500  1.0
  Hf  Hf15  1  0.458  0.542  0.500  1.0
  Mo  Mo16  1  0.999  0.001  0.248  1.0
  Mo  Mo17  1  0.999  0.001  0.752  1.0
  Mo  Mo18  1  0.896  0.781  0.000  1.0
  Mo  Mo19  1  0.219  0.104  0.000  1.0
  Mo  Mo20  1  0.880  0.120  0.000  1.0
  Mo  Mo21  1  0.106  0.222  0.500  1.0
  Mo  Mo22  1  0.778  0.894  0.500  1.0
  Mo  Mo23  1  0.111  0.889  0.500  1.0
  Mo  Mo24  1  0.550  0.103  0.000  1.0
  Mo  Mo25  1  0.897  0.450  0.000  1.0
  S  S26  1  0.360  0.640  0.000  1.0
  S  S27  1  0.646  0.354  0.500  1.0
[/CIF]
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The material described by Hf8Mo5S crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Mo(4), one Mo(6), and one S(1) atom. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(5), two equivalent Mo(2), two equivalent Mo(6), and one S(1) atom. In the third Hf site, Hf(3) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), one Mo(5), one Mo(6), and one S(2) atom. In the fourth Hf site, Hf(4) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(4), two equivalent Mo(6), and one S(2) atom. In the fifth Hf site, Hf(5) is bonded in a 5-coordinate geometry to two equivalent Mo(2), two equivalent Mo(6), and one S(1) atom. In the sixth Hf site, Hf(6) is bonded in a linear geometry to one Mo(4) and one Mo(5) atom. In the seventh Hf site, Hf(7) is bonded in a 1-coordinate geometry to two equivalent Mo(4) and one S(2) atom. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Hf(2), one Hf(4), two equivalent Hf(1), two equivalent Hf(3), one Mo(3), one Mo(5), two equivalent Mo(2), and two equivalent Mo(4) atoms to form face-sharing MoHf6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to one Hf(5), two equivalent Hf(1), two equivalent Hf(2), two equivalent Hf(3), one Mo(2), one Mo(3), one Mo(6), and two equivalent Mo(1) atoms. In the third Mo site, Mo(3) is bonded in a 12-coordinate geometry to two equivalent Hf(4), four equivalent Hf(1), two equivalent Mo(1), two equivalent Mo(2), and two equivalent Mo(6) atoms. In the fourth Mo site, Mo(4) is bonded in a 12-coordinate geometry to one Hf(6), one Hf(7), two equivalent Hf(1), two equivalent Hf(3), two equivalent Hf(4), one Mo(4), one Mo(5), and two equivalent Mo(1) atoms. In the fifth Mo site, Mo(5) is bonded in a 12-coordinate geometry to two equivalent Hf(2), two equivalent Hf(6), four equivalent Hf(3), two equivalent Mo(1), and two equivalent Mo(4) atoms. In the sixth Mo site, Mo(6) is bonded in a 12-coordinate geometry to one Hf(5), two equivalent Hf(1), two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(4), one Mo(2), one Mo(3), and one Mo(6) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to one Hf(5), two equivalent Hf(2), and four equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Hf(7), two equivalent Hf(4), and four equivalent Hf(3) atoms. is represented by the CIF file [CIF]
data_Hf8Mo5S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.421
_cell_length_b   8.421
_cell_length_c   8.465
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.496
_symmetry_Int_Tables_number   1
_cell_volume   546.329
_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
  Hf  Hf0  1  0.183  0.392  0.190  1.0
  Hf  Hf1  1  0.608  0.817  0.190  1.0
  Hf  Hf2  1  0.204  0.796  0.190  1.0
  Hf  Hf3  1  0.815  0.607  0.297  1.0
  Hf  Hf4  1  0.393  0.185  0.297  1.0
  Hf  Hf5  1  0.792  0.208  0.301  1.0
  Hf  Hf6  1  0.815  0.607  0.703  1.0
  Hf  Hf7  1  0.393  0.185  0.703  1.0
  Hf  Hf8  1  0.792  0.208  0.699  1.0
  Hf  Hf9  1  0.183  0.392  0.810  1.0
  Hf  Hf10  1  0.608  0.817  0.810  1.0
  Hf  Hf11  1  0.204  0.796  0.810  1.0
  Hf  Hf12  1  0.562  0.438  0.000  1.0
  Hf  Hf13  1  0.455  0.907  0.500  1.0
  Hf  Hf14  1  0.093  0.545  0.500  1.0
  Hf  Hf15  1  0.458  0.542  0.500  1.0
  Mo  Mo16  1  0.999  0.001  0.248  1.0
  Mo  Mo17  1  0.999  0.001  0.752  1.0
  Mo  Mo18  1  0.896  0.781  0.000  1.0
  Mo  Mo19  1  0.219  0.104  0.000  1.0
  Mo  Mo20  1  0.880  0.120  0.000  1.0
  Mo  Mo21  1  0.106  0.222  0.500  1.0
  Mo  Mo22  1  0.778  0.894  0.500  1.0
  Mo  Mo23  1  0.111  0.889  0.500  1.0
  Mo  Mo24  1  0.550  0.103  0.000  1.0
  Mo  Mo25  1  0.897  0.450  0.000  1.0
  S  S26  1  0.360  0.640  0.000  1.0
  S  S27  1  0.646  0.354  0.500  1.0
[/CIF]
.