The compound described by Nd3MnAlS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) 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 distorted tetrahedral geometry to three equivalent Nd(1) and one Al(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Nd(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 Nd(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_Nd3MnAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.003
_cell_length_b   10.003
_cell_length_c   6.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   529.599
_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
  Nd  Nd0  1  0.147  0.377  0.241  1.0
  Nd  Nd1  1  0.853  0.623  0.741  1.0
  Nd  Nd2  1  0.623  0.770  0.241  1.0
  Nd  Nd3  1  0.230  0.853  0.241  1.0
  Nd  Nd4  1  0.770  0.147  0.741  1.0
  Nd  Nd5  1  0.377  0.230  0.741  1.0
  Mn  Mn6  1  0.000  0.000  0.021  1.0
  Mn  Mn7  1  0.000  0.000  0.521  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  0.028  1.0
  S  S11  1  0.667  0.333  0.528  1.0
  S  S12  1  0.095  0.239  0.795  1.0
  S  S13  1  0.905  0.761  0.295  1.0
  S  S14  1  0.761  0.856  0.795  1.0
  S  S15  1  0.144  0.905  0.795  1.0
  S  S16  1  0.856  0.095  0.295  1.0
  S  S17  1  0.239  0.144  0.295  1.0
  S  S18  1  0.423  0.521  0.515  1.0
  S  S19  1  0.577  0.479  0.015  1.0
  S  S20  1  0.479  0.902  0.515  1.0
  S  S21  1  0.098  0.577  0.515  1.0
  S  S22  1  0.902  0.423  0.015  1.0
  S  S23  1  0.521  0.098  0.015  1.0
[/CIF]
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The compound described by Nd3MnAlS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) 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 distorted tetrahedral geometry to three equivalent Nd(1) and one Al(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Nd(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 Nd(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_Nd3MnAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.003
_cell_length_b   10.003
_cell_length_c   6.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   529.599
_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
  Nd  Nd0  1  0.147  0.377  0.241  1.0
  Nd  Nd1  1  0.853  0.623  0.741  1.0
  Nd  Nd2  1  0.623  0.770  0.241  1.0
  Nd  Nd3  1  0.230  0.853  0.241  1.0
  Nd  Nd4  1  0.770  0.147  0.741  1.0
  Nd  Nd5  1  0.377  0.230  0.741  1.0
  Mn  Mn6  1  0.000  0.000  0.021  1.0
  Mn  Mn7  1  0.000  0.000  0.521  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  0.028  1.0
  S  S11  1  0.667  0.333  0.528  1.0
  S  S12  1  0.095  0.239  0.795  1.0
  S  S13  1  0.905  0.761  0.295  1.0
  S  S14  1  0.761  0.856  0.795  1.0
  S  S15  1  0.144  0.905  0.795  1.0
  S  S16  1  0.856  0.095  0.295  1.0
  S  S17  1  0.239  0.144  0.295  1.0
  S  S18  1  0.423  0.521  0.515  1.0
  S  S19  1  0.577  0.479  0.015  1.0
  S  S20  1  0.479  0.902  0.515  1.0
  S  S21  1  0.098  0.577  0.515  1.0
  S  S22  1  0.902  0.423  0.015  1.0
  S  S23  1  0.521  0.098  0.015  1.0
[/CIF]
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