The material described by La3MnAlS7 crystallizes in the hexagonal P6_3 space group. La(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 La(1) and one Al(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent La(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 La(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3MnAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.248
_cell_length_b   10.248
_cell_length_c   6.032
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   548.616
_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
  La  La0  1  0.140  0.375  0.235  1.0
  La  La1  1  0.860  0.625  0.735  1.0
  La  La2  1  0.625  0.765  0.235  1.0
  La  La3  1  0.235  0.860  0.235  1.0
  La  La4  1  0.765  0.140  0.735  1.0
  La  La5  1  0.375  0.235  0.735  1.0
  Mn  Mn6  1  0.000  0.000  0.995  1.0
  Mn  Mn7  1  0.000  0.000  0.495  1.0
  Al  Al8  1  0.333  0.667  0.655  1.0
  Al  Al9  1  0.667  0.333  0.155  1.0
  S  S10  1  0.333  0.667  0.024  1.0
  S  S11  1  0.667  0.333  0.524  1.0
  S  S12  1  0.089  0.236  0.759  1.0
  S  S13  1  0.911  0.764  0.259  1.0
  S  S14  1  0.764  0.853  0.759  1.0
  S  S15  1  0.147  0.911  0.759  1.0
  S  S16  1  0.853  0.089  0.259  1.0
  S  S17  1  0.236  0.147  0.259  1.0
  S  S18  1  0.419  0.520  0.509  1.0
  S  S19  1  0.581  0.480  0.009  1.0
  S  S20  1  0.480  0.899  0.509  1.0
  S  S21  1  0.101  0.581  0.509  1.0
  S  S22  1  0.899  0.419  0.009  1.0
  S  S23  1  0.520  0.101  0.009  1.0
[/CIF]
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The material described by La3MnAlS7 crystallizes in the hexagonal P6_3 space group. La(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 La(1) and one Al(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent La(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 La(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3MnAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.248
_cell_length_b   10.248
_cell_length_c   6.032
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   548.616
_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
  La  La0  1  0.140  0.375  0.235  1.0
  La  La1  1  0.860  0.625  0.735  1.0
  La  La2  1  0.625  0.765  0.235  1.0
  La  La3  1  0.235  0.860  0.235  1.0
  La  La4  1  0.765  0.140  0.735  1.0
  La  La5  1  0.375  0.235  0.735  1.0
  Mn  Mn6  1  0.000  0.000  0.995  1.0
  Mn  Mn7  1  0.000  0.000  0.495  1.0
  Al  Al8  1  0.333  0.667  0.655  1.0
  Al  Al9  1  0.667  0.333  0.155  1.0
  S  S10  1  0.333  0.667  0.024  1.0
  S  S11  1  0.667  0.333  0.524  1.0
  S  S12  1  0.089  0.236  0.759  1.0
  S  S13  1  0.911  0.764  0.259  1.0
  S  S14  1  0.764  0.853  0.759  1.0
  S  S15  1  0.147  0.911  0.759  1.0
  S  S16  1  0.853  0.089  0.259  1.0
  S  S17  1  0.236  0.147  0.259  1.0
  S  S18  1  0.419  0.520  0.509  1.0
  S  S19  1  0.581  0.480  0.009  1.0
  S  S20  1  0.480  0.899  0.509  1.0
  S  S21  1  0.101  0.581  0.509  1.0
  S  S22  1  0.899  0.419  0.009  1.0
  S  S23  1  0.520  0.101  0.009  1.0
[/CIF]
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