The structure described by Ce4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 1-coordinate geometry to one N(1), six equivalent S(1), and three equivalent Cl(1) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one N(1), four equivalent S(1), and three equivalent Cl(1) atoms. N(1) is bonded to one Ce(1) and three equivalent Ce(2) atoms to form NCe4 tetrahedra that share corners with six equivalent Cl(1)Ce4 trigonal pyramids and edges with three equivalent Cl(1)Ce4 trigonal pyramids. S(1) is bonded in a 6-coordinate geometry to two equivalent Ce(1) and four equivalent Ce(2) atoms. Cl(1) is bonded to one Ce(1) and three equivalent Ce(2) atoms to form distorted ClCe4 trigonal pyramids that share corners with two equivalent N(1)Ce4 tetrahedra, corners with eight equivalent Cl(1)Ce4 trigonal pyramids, and  an edgeedge with one N(1)Ce4 tetrahedra. is represented by the CIF file [CIF]
data_Ce4S3NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.311
_cell_length_b   9.311
_cell_length_c   6.923
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   519.763
_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
  Ce  Ce0  1  0.667  0.333  0.208  1.0
  Ce  Ce1  1  0.333  0.667  0.708  1.0
  Ce  Ce2  1  0.798  0.202  0.750  1.0
  Ce  Ce3  1  0.404  0.202  0.750  1.0
  Ce  Ce4  1  0.798  0.596  0.750  1.0
  Ce  Ce5  1  0.202  0.798  0.250  1.0
  Ce  Ce6  1  0.596  0.798  0.250  1.0
  Ce  Ce7  1  0.202  0.404  0.250  1.0
  S  S8  1  0.531  0.469  0.470  1.0
  S  S9  1  0.938  0.469  0.470  1.0
  S  S10  1  0.531  0.062  0.470  1.0
  S  S11  1  0.469  0.531  0.970  1.0
  S  S12  1  0.062  0.531  0.970  1.0
  S  S13  1  0.469  0.938  0.970  1.0
  N  N14  1  0.667  0.333  0.863  1.0
  N  N15  1  0.333  0.667  0.363  1.0
  Cl  Cl16  1  0.870  0.130  0.141  1.0
  Cl  Cl17  1  0.261  0.130  0.141  1.0
  Cl  Cl18  1  0.870  0.739  0.141  1.0
  Cl  Cl19  1  0.130  0.870  0.641  1.0
  Cl  Cl20  1  0.739  0.870  0.641  1.0
  Cl  Cl21  1  0.130  0.261  0.641  1.0
[/CIF]
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The structure described by Ce4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 1-coordinate geometry to one N(1), six equivalent S(1), and three equivalent Cl(1) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one N(1), four equivalent S(1), and three equivalent Cl(1) atoms. N(1) is bonded to one Ce(1) and three equivalent Ce(2) atoms to form NCe4 tetrahedra that share corners with six equivalent Cl(1)Ce4 trigonal pyramids and edges with three equivalent Cl(1)Ce4 trigonal pyramids. S(1) is bonded in a 6-coordinate geometry to two equivalent Ce(1) and four equivalent Ce(2) atoms. Cl(1) is bonded to one Ce(1) and three equivalent Ce(2) atoms to form distorted ClCe4 trigonal pyramids that share corners with two equivalent N(1)Ce4 tetrahedra, corners with eight equivalent Cl(1)Ce4 trigonal pyramids, and  an edgeedge with one N(1)Ce4 tetrahedra. is represented by the CIF file [CIF]
data_Ce4S3NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.311
_cell_length_b   9.311
_cell_length_c   6.923
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   519.763
_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
  Ce  Ce0  1  0.667  0.333  0.208  1.0
  Ce  Ce1  1  0.333  0.667  0.708  1.0
  Ce  Ce2  1  0.798  0.202  0.750  1.0
  Ce  Ce3  1  0.404  0.202  0.750  1.0
  Ce  Ce4  1  0.798  0.596  0.750  1.0
  Ce  Ce5  1  0.202  0.798  0.250  1.0
  Ce  Ce6  1  0.596  0.798  0.250  1.0
  Ce  Ce7  1  0.202  0.404  0.250  1.0
  S  S8  1  0.531  0.469  0.470  1.0
  S  S9  1  0.938  0.469  0.470  1.0
  S  S10  1  0.531  0.062  0.470  1.0
  S  S11  1  0.469  0.531  0.970  1.0
  S  S12  1  0.062  0.531  0.970  1.0
  S  S13  1  0.469  0.938  0.970  1.0
  N  N14  1  0.667  0.333  0.863  1.0
  N  N15  1  0.333  0.667  0.363  1.0
  Cl  Cl16  1  0.870  0.130  0.141  1.0
  Cl  Cl17  1  0.261  0.130  0.141  1.0
  Cl  Cl18  1  0.870  0.739  0.141  1.0
  Cl  Cl19  1  0.130  0.870  0.641  1.0
  Cl  Cl20  1  0.739  0.870  0.641  1.0
  Cl  Cl21  1  0.130  0.261  0.641  1.0
[/CIF]
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