The compound described by Cu2NiSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. S(1) is bonded to one Ni(1), one Cu(1), one Cu(2), and one Sn(1) atom to form corner-sharing SCu2NiSn tetrahedra. is represented by the CIF card [CIF]
data_Cu2NiSnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.363
_cell_length_b   6.612
_cell_length_c   5.363
_cell_angle_alpha   66.074
_cell_angle_beta   90.000
_cell_angle_gamma   66.074
_symmetry_Int_Tables_number   1
_cell_volume   155.801
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.500  0.250  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Sn  Sn3  1  0.250  0.500  0.750  1.0
  S  S4  1  0.845  0.770  0.356  1.0
  S  S5  1  0.644  0.230  0.614  1.0
  S  S6  1  0.386  0.770  0.875  1.0
  S  S7  1  0.125  0.230  0.155  1.0
[/CIF]
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The compound described by Cu2NiSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. S(1) is bonded to one Ni(1), one Cu(1), one Cu(2), and one Sn(1) atom to form corner-sharing SCu2NiSn tetrahedra. is represented by the CIF card [CIF]
data_Cu2NiSnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.363
_cell_length_b   6.612
_cell_length_c   5.363
_cell_angle_alpha   66.074
_cell_angle_beta   90.000
_cell_angle_gamma   66.074
_symmetry_Int_Tables_number   1
_cell_volume   155.801
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.500  0.250  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Sn  Sn3  1  0.250  0.500  0.750  1.0
  S  S4  1  0.845  0.770  0.356  1.0
  S  S5  1  0.644  0.230  0.614  1.0
  S  S6  1  0.386  0.770  0.875  1.0
  S  S7  1  0.125  0.230  0.155  1.0
[/CIF]
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