The material described by Hf9Re4S crystallizes in the orthorhombic Cmcm space group. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Re(1), one Re(3), two equivalent Re(2), and one S(1) atom. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to one Hf(2), two equivalent Hf(4), two equivalent Re(2), and one S(1) atom. In the third Hf site, Hf(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth Hf site, Hf(4) is bonded in a distorted linear geometry to four equivalent Hf(2), one Re(1), and one Re(2) atom. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(4), two equivalent Re(2), and two equivalent Re(3) atoms. In the second Re site, Re(2) is bonded in a 10-coordinate geometry to one Hf(4), two equivalent Hf(1), four equivalent Hf(2), one Re(1), and two equivalent Re(3) atoms. In the third Re site, Re(3) is bonded in a distorted linear geometry to two equivalent Hf(1), two equivalent Re(1), and four equivalent Re(2) atoms. S(1) is bonded in a 7-coordinate geometry to one Hf(3), two equivalent Hf(1), and four equivalent Hf(2) atoms. is represented by the CIF card [CIF]
data_Hf9Re4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.560
_cell_length_b   8.560
_cell_length_c   8.560
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   627.130
_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  0.196  0.948  0.196  1.0
  Hf  Hf1  1  0.196  0.948  0.608  1.0
  Hf  Hf2  1  0.608  0.948  0.196  1.0
  Hf  Hf3  1  0.804  0.052  0.804  1.0
  Hf  Hf4  1  0.804  0.052  0.392  1.0
  Hf  Hf5  1  0.392  0.052  0.804  1.0
  Hf  Hf6  1  0.804  0.448  0.804  1.0
  Hf  Hf7  1  0.804  0.448  0.392  1.0
  Hf  Hf8  1  0.392  0.448  0.804  1.0
  Hf  Hf9  1  0.196  0.552  0.196  1.0
  Hf  Hf10  1  0.196  0.552  0.608  1.0
  Hf  Hf11  1  0.608  0.552  0.196  1.0
  Hf  Hf12  1  0.543  0.750  0.543  1.0
  Hf  Hf13  1  0.543  0.750  0.915  1.0
  Hf  Hf14  1  0.915  0.750  0.543  1.0
  Hf  Hf15  1  0.457  0.250  0.457  1.0
  Hf  Hf16  1  0.457  0.250  0.085  1.0
  Hf  Hf17  1  0.085  0.250  0.457  1.0
  Re  Re18  1  0.890  0.750  0.890  1.0
  Re  Re19  1  0.890  0.750  0.220  1.0
  Re  Re20  1  0.220  0.750  0.890  1.0
  Re  Re21  1  0.110  0.250  0.110  1.0
  Re  Re22  1  0.110  0.250  0.780  1.0
  Re  Re23  1  0.780  0.250  0.110  1.0
  Re  Re24  1  0.000  0.000  0.000  1.0
  Re  Re25  1  1.000  0.500  1.000  1.0
  S  S26  1  0.333  0.750  0.333  1.0
  S  S27  1  0.667  0.250  0.667  1.0
[/CIF]
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The material described by Hf9Re4S crystallizes in the orthorhombic Cmcm space group. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Re(1), one Re(3), two equivalent Re(2), and one S(1) atom. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to one Hf(2), two equivalent Hf(4), two equivalent Re(2), and one S(1) atom. In the third Hf site, Hf(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth Hf site, Hf(4) is bonded in a distorted linear geometry to four equivalent Hf(2), one Re(1), and one Re(2) atom. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(4), two equivalent Re(2), and two equivalent Re(3) atoms. In the second Re site, Re(2) is bonded in a 10-coordinate geometry to one Hf(4), two equivalent Hf(1), four equivalent Hf(2), one Re(1), and two equivalent Re(3) atoms. In the third Re site, Re(3) is bonded in a distorted linear geometry to two equivalent Hf(1), two equivalent Re(1), and four equivalent Re(2) atoms. S(1) is bonded in a 7-coordinate geometry to one Hf(3), two equivalent Hf(1), and four equivalent Hf(2) atoms. is represented by the CIF card [CIF]
data_Hf9Re4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.560
_cell_length_b   8.560
_cell_length_c   8.560
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   627.130
_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  0.196  0.948  0.196  1.0
  Hf  Hf1  1  0.196  0.948  0.608  1.0
  Hf  Hf2  1  0.608  0.948  0.196  1.0
  Hf  Hf3  1  0.804  0.052  0.804  1.0
  Hf  Hf4  1  0.804  0.052  0.392  1.0
  Hf  Hf5  1  0.392  0.052  0.804  1.0
  Hf  Hf6  1  0.804  0.448  0.804  1.0
  Hf  Hf7  1  0.804  0.448  0.392  1.0
  Hf  Hf8  1  0.392  0.448  0.804  1.0
  Hf  Hf9  1  0.196  0.552  0.196  1.0
  Hf  Hf10  1  0.196  0.552  0.608  1.0
  Hf  Hf11  1  0.608  0.552  0.196  1.0
  Hf  Hf12  1  0.543  0.750  0.543  1.0
  Hf  Hf13  1  0.543  0.750  0.915  1.0
  Hf  Hf14  1  0.915  0.750  0.543  1.0
  Hf  Hf15  1  0.457  0.250  0.457  1.0
  Hf  Hf16  1  0.457  0.250  0.085  1.0
  Hf  Hf17  1  0.085  0.250  0.457  1.0
  Re  Re18  1  0.890  0.750  0.890  1.0
  Re  Re19  1  0.890  0.750  0.220  1.0
  Re  Re20  1  0.220  0.750  0.890  1.0
  Re  Re21  1  0.110  0.250  0.110  1.0
  Re  Re22  1  0.110  0.250  0.780  1.0
  Re  Re23  1  0.780  0.250  0.110  1.0
  Re  Re24  1  0.000  0.000  0.000  1.0
  Re  Re25  1  1.000  0.500  1.000  1.0
  S  S26  1  0.333  0.750  0.333  1.0
  S  S27  1  0.667  0.250  0.667  1.0
[/CIF]
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