The material described by Ce4(GeS4)3 crystallizes in the trigonal R3c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(4), and three equivalent S(3) atoms. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to three equivalent S(2) and six equivalent S(1) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ce(1), two equivalent Ce(2), and one Ge(1) atom to form a mixture of distorted edge and corner-sharing SCe3Ge tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ce(2), two equivalent Ce(1), and one Ge(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Ce(1) and one Ge(1) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Ce(1) and one Ge(1) atom. is represented by the CIF card [CIF]
data_Ce4(GeS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.554
_cell_length_b   11.554
_cell_length_c   11.554
_cell_angle_alpha   114.781
_cell_angle_beta   114.781
_cell_angle_gamma   114.781
_symmetry_Int_Tables_number   1
_cell_volume   880.306
_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  0.932  0.472  0.708  1.0
  Ce  Ce1  1  0.708  0.932  0.472  1.0
  Ce  Ce2  1  0.208  0.972  0.432  1.0
  Ce  Ce3  1  0.472  0.708  0.932  1.0
  Ce  Ce4  1  0.972  0.432  0.208  1.0
  Ce  Ce5  1  1.000  1.000  1.000  1.0
  Ce  Ce6  1  0.432  0.208  0.972  1.0
  Ce  Ce7  1  0.500  0.500  0.500  1.0
  Ge  Ge8  1  0.467  0.854  0.642  1.0
  Ge  Ge9  1  0.142  0.354  0.967  1.0
  Ge  Ge10  1  0.967  0.142  0.354  1.0
  Ge  Ge11  1  0.854  0.642  0.467  1.0
  Ge  Ge12  1  0.642  0.467  0.854  1.0
  Ge  Ge13  1  0.354  0.967  0.142  1.0
  S  S14  1  0.689  0.873  0.689  1.0
  S  S15  1  0.373  0.189  0.189  1.0
  S  S16  1  0.295  0.609  0.583  1.0
  S  S17  1  0.583  0.295  0.609  1.0
  S  S18  1  0.782  0.384  0.313  1.0
  S  S19  1  0.689  0.689  0.873  1.0
  S  S20  1  0.609  0.583  0.295  1.0
  S  S21  1  0.813  0.884  0.282  1.0
  S  S22  1  0.130  0.852  0.583  1.0
  S  S23  1  0.352  0.630  0.083  1.0
  S  S24  1  0.583  0.130  0.852  1.0
  S  S25  1  0.083  0.109  0.795  1.0
  S  S26  1  0.109  0.795  0.083  1.0
  S  S27  1  0.189  0.189  0.373  1.0
  S  S28  1  0.189  0.373  0.189  1.0
  S  S29  1  0.630  0.083  0.352  1.0
  S  S30  1  0.384  0.313  0.782  1.0
  S  S31  1  0.083  0.352  0.630  1.0
  S  S32  1  0.282  0.813  0.884  1.0
  S  S33  1  0.884  0.282  0.813  1.0
  S  S34  1  0.313  0.782  0.384  1.0
  S  S35  1  0.852  0.583  0.130  1.0
  S  S36  1  0.873  0.689  0.689  1.0
  S  S37  1  0.795  0.083  0.109  1.0
[/CIF]
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The material described by Ce4(GeS4)3 crystallizes in the trigonal R3c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(4), and three equivalent S(3) atoms. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to three equivalent S(2) and six equivalent S(1) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ce(1), two equivalent Ce(2), and one Ge(1) atom to form a mixture of distorted edge and corner-sharing SCe3Ge tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ce(2), two equivalent Ce(1), and one Ge(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Ce(1) and one Ge(1) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Ce(1) and one Ge(1) atom. is represented by the CIF card [CIF]
data_Ce4(GeS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.554
_cell_length_b   11.554
_cell_length_c   11.554
_cell_angle_alpha   114.781
_cell_angle_beta   114.781
_cell_angle_gamma   114.781
_symmetry_Int_Tables_number   1
_cell_volume   880.306
_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  0.932  0.472  0.708  1.0
  Ce  Ce1  1  0.708  0.932  0.472  1.0
  Ce  Ce2  1  0.208  0.972  0.432  1.0
  Ce  Ce3  1  0.472  0.708  0.932  1.0
  Ce  Ce4  1  0.972  0.432  0.208  1.0
  Ce  Ce5  1  1.000  1.000  1.000  1.0
  Ce  Ce6  1  0.432  0.208  0.972  1.0
  Ce  Ce7  1  0.500  0.500  0.500  1.0
  Ge  Ge8  1  0.467  0.854  0.642  1.0
  Ge  Ge9  1  0.142  0.354  0.967  1.0
  Ge  Ge10  1  0.967  0.142  0.354  1.0
  Ge  Ge11  1  0.854  0.642  0.467  1.0
  Ge  Ge12  1  0.642  0.467  0.854  1.0
  Ge  Ge13  1  0.354  0.967  0.142  1.0
  S  S14  1  0.689  0.873  0.689  1.0
  S  S15  1  0.373  0.189  0.189  1.0
  S  S16  1  0.295  0.609  0.583  1.0
  S  S17  1  0.583  0.295  0.609  1.0
  S  S18  1  0.782  0.384  0.313  1.0
  S  S19  1  0.689  0.689  0.873  1.0
  S  S20  1  0.609  0.583  0.295  1.0
  S  S21  1  0.813  0.884  0.282  1.0
  S  S22  1  0.130  0.852  0.583  1.0
  S  S23  1  0.352  0.630  0.083  1.0
  S  S24  1  0.583  0.130  0.852  1.0
  S  S25  1  0.083  0.109  0.795  1.0
  S  S26  1  0.109  0.795  0.083  1.0
  S  S27  1  0.189  0.189  0.373  1.0
  S  S28  1  0.189  0.373  0.189  1.0
  S  S29  1  0.630  0.083  0.352  1.0
  S  S30  1  0.384  0.313  0.782  1.0
  S  S31  1  0.083  0.352  0.630  1.0
  S  S32  1  0.282  0.813  0.884  1.0
  S  S33  1  0.884  0.282  0.813  1.0
  S  S34  1  0.313  0.782  0.384  1.0
  S  S35  1  0.852  0.583  0.130  1.0
  S  S36  1  0.873  0.689  0.689  1.0
  S  S37  1  0.795  0.083  0.109  1.0
[/CIF]
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