The material described by Ce3CrAlS7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Cr(1) is bonded to six equivalent S(3) atoms to form face-sharing CrS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent Ce(1) and one Al(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ce(1) and one Al(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to four equivalent Ce(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Ce3AlCrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.051
_cell_length_b   10.051
_cell_length_c   6.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   527.428
_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  0.141  0.371  0.244  1.0
  Ce  Ce1  1  0.859  0.629  0.744  1.0
  Ce  Ce2  1  0.629  0.770  0.244  1.0
  Ce  Ce3  1  0.230  0.859  0.244  1.0
  Ce  Ce4  1  0.770  0.141  0.744  1.0
  Ce  Ce5  1  0.371  0.230  0.744  1.0
  Al  Al6  1  0.333  0.667  0.665  1.0
  Al  Al7  1  0.667  0.333  0.165  1.0
  Cr  Cr8  1  0.000  0.000  0.027  1.0
  Cr  Cr9  1  0.000  0.000  0.527  1.0
  S  S10  1  0.333  0.667  0.036  1.0
  S  S11  1  0.667  0.333  0.536  1.0
  S  S12  1  0.421  0.516  0.517  1.0
  S  S13  1  0.579  0.484  0.017  1.0
  S  S14  1  0.484  0.904  0.517  1.0
  S  S15  1  0.096  0.579  0.517  1.0
  S  S16  1  0.904  0.421  0.017  1.0
  S  S17  1  0.516  0.096  0.017  1.0
  S  S18  1  0.089  0.232  0.784  1.0
  S  S19  1  0.911  0.768  0.284  1.0
  S  S20  1  0.768  0.858  0.784  1.0
  S  S21  1  0.142  0.911  0.784  1.0
  S  S22  1  0.858  0.089  0.284  1.0
  S  S23  1  0.232  0.142  0.284  1.0
[/CIF]
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The material described by Ce3CrAlS7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Cr(1) is bonded to six equivalent S(3) atoms to form face-sharing CrS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent Ce(1) and one Al(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ce(1) and one Al(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to four equivalent Ce(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Ce3AlCrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.051
_cell_length_b   10.051
_cell_length_c   6.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   527.428
_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  0.141  0.371  0.244  1.0
  Ce  Ce1  1  0.859  0.629  0.744  1.0
  Ce  Ce2  1  0.629  0.770  0.244  1.0
  Ce  Ce3  1  0.230  0.859  0.244  1.0
  Ce  Ce4  1  0.770  0.141  0.744  1.0
  Ce  Ce5  1  0.371  0.230  0.744  1.0
  Al  Al6  1  0.333  0.667  0.665  1.0
  Al  Al7  1  0.667  0.333  0.165  1.0
  Cr  Cr8  1  0.000  0.000  0.027  1.0
  Cr  Cr9  1  0.000  0.000  0.527  1.0
  S  S10  1  0.333  0.667  0.036  1.0
  S  S11  1  0.667  0.333  0.536  1.0
  S  S12  1  0.421  0.516  0.517  1.0
  S  S13  1  0.579  0.484  0.017  1.0
  S  S14  1  0.484  0.904  0.517  1.0
  S  S15  1  0.096  0.579  0.517  1.0
  S  S16  1  0.904  0.421  0.017  1.0
  S  S17  1  0.516  0.096  0.017  1.0
  S  S18  1  0.089  0.232  0.784  1.0
  S  S19  1  0.911  0.768  0.284  1.0
  S  S20  1  0.768  0.858  0.784  1.0
  S  S21  1  0.142  0.911  0.784  1.0
  S  S22  1  0.858  0.089  0.284  1.0
  S  S23  1  0.232  0.142  0.284  1.0
[/CIF]
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