The crystal structure described by MgCe3AlS7 crystallizes in the hexagonal P6_3 space group. Mg(1) is bonded to six equivalent S(3) atoms to form face-sharing MgS6 octahedra. Ce(1) is bonded in a 7-coordinate geometry to one S(2), three equivalent S(1), and three equivalent S(3) atoms. Al(1) is bonded in a tetrahedral geometry to one S(2) and three equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Al(1) atom. In the second S site, S(2) is bonded in a distorted tetrahedral geometry to three equivalent Ce(1) and one Al(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1) and three equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ce3MgAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.114
_cell_length_b   10.114
_cell_length_c   6.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   540.537
_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  0.624  0.765  0.242  1.0
  Ce  Ce1  1  0.235  0.860  0.242  1.0
  Ce  Ce2  1  0.140  0.376  0.242  1.0
  Ce  Ce3  1  0.376  0.235  0.742  1.0
  Ce  Ce4  1  0.765  0.140  0.742  1.0
  Ce  Ce5  1  0.860  0.624  0.742  1.0
  Mg  Mg6  1  0.000  0.000  0.034  1.0
  Mg  Mg7  1  0.000  0.000  0.534  1.0
  Al  Al8  1  0.667  0.333  0.162  1.0
  Al  Al9  1  0.333  0.667  0.662  1.0
  S  S10  1  0.901  0.420  0.013  1.0
  S  S11  1  0.519  0.099  0.013  1.0
  S  S12  1  0.580  0.481  0.013  1.0
  S  S13  1  0.333  0.667  0.029  1.0
  S  S14  1  0.853  0.091  0.292  1.0
  S  S15  1  0.909  0.762  0.292  1.0
  S  S16  1  0.238  0.147  0.292  1.0
  S  S17  1  0.099  0.580  0.513  1.0
  S  S18  1  0.481  0.901  0.513  1.0
  S  S19  1  0.420  0.519  0.513  1.0
  S  S20  1  0.667  0.333  0.529  1.0
  S  S21  1  0.091  0.238  0.792  1.0
  S  S22  1  0.147  0.909  0.792  1.0
  S  S23  1  0.762  0.853  0.792  1.0
[/CIF]
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The crystal structure described by MgCe3AlS7 crystallizes in the hexagonal P6_3 space group. Mg(1) is bonded to six equivalent S(3) atoms to form face-sharing MgS6 octahedra. Ce(1) is bonded in a 7-coordinate geometry to one S(2), three equivalent S(1), and three equivalent S(3) atoms. Al(1) is bonded in a tetrahedral geometry to one S(2) and three equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Al(1) atom. In the second S site, S(2) is bonded in a distorted tetrahedral geometry to three equivalent Ce(1) and one Al(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1) and three equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ce3MgAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.114
_cell_length_b   10.114
_cell_length_c   6.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   540.537
_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  0.624  0.765  0.242  1.0
  Ce  Ce1  1  0.235  0.860  0.242  1.0
  Ce  Ce2  1  0.140  0.376  0.242  1.0
  Ce  Ce3  1  0.376  0.235  0.742  1.0
  Ce  Ce4  1  0.765  0.140  0.742  1.0
  Ce  Ce5  1  0.860  0.624  0.742  1.0
  Mg  Mg6  1  0.000  0.000  0.034  1.0
  Mg  Mg7  1  0.000  0.000  0.534  1.0
  Al  Al8  1  0.667  0.333  0.162  1.0
  Al  Al9  1  0.333  0.667  0.662  1.0
  S  S10  1  0.901  0.420  0.013  1.0
  S  S11  1  0.519  0.099  0.013  1.0
  S  S12  1  0.580  0.481  0.013  1.0
  S  S13  1  0.333  0.667  0.029  1.0
  S  S14  1  0.853  0.091  0.292  1.0
  S  S15  1  0.909  0.762  0.292  1.0
  S  S16  1  0.238  0.147  0.292  1.0
  S  S17  1  0.099  0.580  0.513  1.0
  S  S18  1  0.481  0.901  0.513  1.0
  S  S19  1  0.420  0.519  0.513  1.0
  S  S20  1  0.667  0.333  0.529  1.0
  S  S21  1  0.091  0.238  0.792  1.0
  S  S22  1  0.147  0.909  0.792  1.0
  S  S23  1  0.762  0.853  0.792  1.0
[/CIF]
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