The compound described by Cs2Ni3S4 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Ni(1) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to four equivalent Cs(1) and three equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Cs(1) and three equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Ni3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   5.849
_cell_length_c   15.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   450.853
_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
  Cs  Cs0  1  0.333  0.667  0.911  1.0
  Cs  Cs1  1  0.667  0.333  0.411  1.0
  Cs  Cs2  1  0.667  0.333  0.089  1.0
  Cs  Cs3  1  0.333  0.667  0.589  1.0
  Ni  Ni4  1  0.166  0.834  0.250  1.0
  Ni  Ni5  1  0.834  0.667  0.750  1.0
  Ni  Ni6  1  0.834  0.166  0.750  1.0
  Ni  Ni7  1  0.166  0.333  0.250  1.0
  Ni  Ni8  1  0.333  0.166  0.750  1.0
  Ni  Ni9  1  0.667  0.834  0.250  1.0
  S  S10  1  0.333  0.667  0.343  1.0
  S  S11  1  0.667  0.333  0.843  1.0
  S  S12  1  0.667  0.333  0.657  1.0
  S  S13  1  0.333  0.667  0.157  1.0
  S  S14  1  0.000  0.000  0.657  1.0
  S  S15  1  0.000  0.000  0.157  1.0
  S  S16  1  0.000  0.000  0.843  1.0
  S  S17  1  0.000  0.000  0.343  1.0
[/CIF]
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The compound described by Cs2Ni3S4 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Ni(1) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to four equivalent Cs(1) and three equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Cs(1) and three equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Ni3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   5.849
_cell_length_c   15.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   450.853
_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
  Cs  Cs0  1  0.333  0.667  0.911  1.0
  Cs  Cs1  1  0.667  0.333  0.411  1.0
  Cs  Cs2  1  0.667  0.333  0.089  1.0
  Cs  Cs3  1  0.333  0.667  0.589  1.0
  Ni  Ni4  1  0.166  0.834  0.250  1.0
  Ni  Ni5  1  0.834  0.667  0.750  1.0
  Ni  Ni6  1  0.834  0.166  0.750  1.0
  Ni  Ni7  1  0.166  0.333  0.250  1.0
  Ni  Ni8  1  0.333  0.166  0.750  1.0
  Ni  Ni9  1  0.667  0.834  0.250  1.0
  S  S10  1  0.333  0.667  0.343  1.0
  S  S11  1  0.667  0.333  0.843  1.0
  S  S12  1  0.667  0.333  0.657  1.0
  S  S13  1  0.333  0.667  0.157  1.0
  S  S14  1  0.000  0.000  0.657  1.0
  S  S15  1  0.000  0.000  0.157  1.0
  S  S16  1  0.000  0.000  0.843  1.0
  S  S17  1  0.000  0.000  0.343  1.0
[/CIF]
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