The structure described by Ni3In2S2 crystallizes in the trigonal R-3m space group. Ni(1) is bonded in a distorted linear geometry to two equivalent In(1), two equivalent In(2), and two equivalent S(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Ni(1) and two equivalent S(1) atoms to form InNi6S2 hexagonal bipyramids that share corners with six equivalent In(1)Ni6S2 hexagonal bipyramids and faces with six equivalent In(2)Ni6S6 cuboctahedra. In the second In site, In(2) is bonded to six equivalent Ni(1) and six equivalent S(1) atoms to form distorted InNi6S6 cuboctahedra that share corners with six equivalent In(2)Ni6S6 cuboctahedra, edges with six equivalent In(2)Ni6S6 cuboctahedra, and faces with six equivalent In(1)Ni6S2 hexagonal bipyramids. S(1) is bonded in a 4-coordinate geometry to three equivalent Ni(1), one In(1), and three equivalent In(2) atoms. is represented by the CIF card [CIF]
data_In2Ni3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.462
_cell_length_b   5.462
_cell_length_c   5.462
_cell_angle_alpha   58.978
_cell_angle_beta   58.978
_cell_angle_gamma   58.978
_symmetry_Int_Tables_number   1
_cell_volume   112.553
_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
  In  In0  1  0.500  0.500  0.500  1.0
  In  In1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.500  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  S  S5  1  0.723  0.723  0.723  1.0
  S  S6  1  0.277  0.277  0.277  1.0
[/CIF]
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The structure described by Ni3In2S2 crystallizes in the trigonal R-3m space group. Ni(1) is bonded in a distorted linear geometry to two equivalent In(1), two equivalent In(2), and two equivalent S(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Ni(1) and two equivalent S(1) atoms to form InNi6S2 hexagonal bipyramids that share corners with six equivalent In(1)Ni6S2 hexagonal bipyramids and faces with six equivalent In(2)Ni6S6 cuboctahedra. In the second In site, In(2) is bonded to six equivalent Ni(1) and six equivalent S(1) atoms to form distorted InNi6S6 cuboctahedra that share corners with six equivalent In(2)Ni6S6 cuboctahedra, edges with six equivalent In(2)Ni6S6 cuboctahedra, and faces with six equivalent In(1)Ni6S2 hexagonal bipyramids. S(1) is bonded in a 4-coordinate geometry to three equivalent Ni(1), one In(1), and three equivalent In(2) atoms. is represented by the CIF card [CIF]
data_In2Ni3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.462
_cell_length_b   5.462
_cell_length_c   5.462
_cell_angle_alpha   58.978
_cell_angle_beta   58.978
_cell_angle_gamma   58.978
_symmetry_Int_Tables_number   1
_cell_volume   112.553
_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
  In  In0  1  0.500  0.500  0.500  1.0
  In  In1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.500  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  S  S5  1  0.723  0.723  0.723  1.0
  S  S6  1  0.277  0.277  0.277  1.0
[/CIF]
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