The material described by Ce3MnAlS7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(3), and four equivalent S(2) atoms. Mn(1) is bonded to six equivalent S(2) atoms to form face-sharing MnS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) 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 6-coordinate geometry to four equivalent Ce(1) and two equivalent Mn(1) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_Ce3MnAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.062
_cell_length_b   10.062
_cell_length_c   5.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   526.008
_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  0.372  0.244  1.0
  Ce  Ce1  1  0.859  0.628  0.744  1.0
  Ce  Ce2  1  0.628  0.768  0.244  1.0
  Ce  Ce3  1  0.232  0.859  0.244  1.0
  Ce  Ce4  1  0.768  0.141  0.744  1.0
  Ce  Ce5  1  0.372  0.232  0.744  1.0
  Mn  Mn6  1  0.000  0.000  0.022  1.0
  Mn  Mn7  1  0.000  0.000  0.522  1.0
  Al  Al8  1  0.333  0.667  0.663  1.0
  Al  Al9  1  0.667  0.333  0.163  1.0
  S  S10  1  0.333  0.667  0.035  1.0
  S  S11  1  0.667  0.333  0.535  1.0
  S  S12  1  0.092  0.239  0.789  1.0
  S  S13  1  0.908  0.761  0.289  1.0
  S  S14  1  0.761  0.854  0.789  1.0
  S  S15  1  0.146  0.908  0.789  1.0
  S  S16  1  0.854  0.092  0.289  1.0
  S  S17  1  0.239  0.146  0.289  1.0
  S  S18  1  0.421  0.520  0.516  1.0
  S  S19  1  0.579  0.480  0.016  1.0
  S  S20  1  0.480  0.901  0.516  1.0
  S  S21  1  0.099  0.579  0.516  1.0
  S  S22  1  0.901  0.421  0.016  1.0
  S  S23  1  0.520  0.099  0.016  1.0
[/CIF]
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The material described by Ce3MnAlS7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(3), and four equivalent S(2) atoms. Mn(1) is bonded to six equivalent S(2) atoms to form face-sharing MnS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) 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 6-coordinate geometry to four equivalent Ce(1) and two equivalent Mn(1) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_Ce3MnAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.062
_cell_length_b   10.062
_cell_length_c   5.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   526.008
_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  0.372  0.244  1.0
  Ce  Ce1  1  0.859  0.628  0.744  1.0
  Ce  Ce2  1  0.628  0.768  0.244  1.0
  Ce  Ce3  1  0.232  0.859  0.244  1.0
  Ce  Ce4  1  0.768  0.141  0.744  1.0
  Ce  Ce5  1  0.372  0.232  0.744  1.0
  Mn  Mn6  1  0.000  0.000  0.022  1.0
  Mn  Mn7  1  0.000  0.000  0.522  1.0
  Al  Al8  1  0.333  0.667  0.663  1.0
  Al  Al9  1  0.667  0.333  0.163  1.0
  S  S10  1  0.333  0.667  0.035  1.0
  S  S11  1  0.667  0.333  0.535  1.0
  S  S12  1  0.092  0.239  0.789  1.0
  S  S13  1  0.908  0.761  0.289  1.0
  S  S14  1  0.761  0.854  0.789  1.0
  S  S15  1  0.146  0.908  0.789  1.0
  S  S16  1  0.854  0.092  0.289  1.0
  S  S17  1  0.239  0.146  0.289  1.0
  S  S18  1  0.421  0.520  0.516  1.0
  S  S19  1  0.579  0.480  0.016  1.0
  S  S20  1  0.480  0.901  0.516  1.0
  S  S21  1  0.099  0.579  0.516  1.0
  S  S22  1  0.901  0.421  0.016  1.0
  S  S23  1  0.520  0.099  0.016  1.0
[/CIF]
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