The structure described by Hf2NiS4 crystallizes in the monoclinic C2/m space group. Hf(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form HfS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra, edges with six equivalent Hf(1)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with twelve equivalent Hf(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and faces with two equivalent Hf(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Hf(1) and one Ni(1) atom. In the second S site, S(2) is bonded to three equivalent Hf(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing SHf3Ni2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.751
_cell_length_b   6.751
_cell_length_c   6.104
_cell_angle_alpha   63.756
_cell_angle_beta   63.756
_cell_angle_gamma   30.497
_symmetry_Int_Tables_number   1
_cell_volume   125.487
_cell_formula_units_Z   1
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  0.745  0.745  0.254  1.0
  Hf  Hf1  1  0.255  0.255  0.746  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.117  0.117  0.208  1.0
  S  S4  1  0.617  0.617  0.719  1.0
  S  S5  1  0.383  0.383  0.281  1.0
  S  S6  1  0.883  0.883  0.792  1.0
[/CIF]
.
The structure described by Hf2NiS4 crystallizes in the monoclinic C2/m space group. Hf(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form HfS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra, edges with six equivalent Hf(1)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with twelve equivalent Hf(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and faces with two equivalent Hf(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Hf(1) and one Ni(1) atom. In the second S site, S(2) is bonded to three equivalent Hf(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing SHf3Ni2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.751
_cell_length_b   6.751
_cell_length_c   6.104
_cell_angle_alpha   63.756
_cell_angle_beta   63.756
_cell_angle_gamma   30.497
_symmetry_Int_Tables_number   1
_cell_volume   125.487
_cell_formula_units_Z   1
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  0.745  0.745  0.254  1.0
  Hf  Hf1  1  0.255  0.255  0.746  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.117  0.117  0.208  1.0
  S  S4  1  0.617  0.617  0.719  1.0
  S  S5  1  0.383  0.383  0.281  1.0
  S  S6  1  0.883  0.883  0.792  1.0
[/CIF]
.