The material described by Nd3CoAlS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Co(1) is bonded to six equivalent S(1) atoms to form face-sharing CoS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Co(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nd(1) and one Al(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Nd(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3AlCoS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.981
_cell_length_b   9.981
_cell_length_c   6.022
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   519.591
_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  0.858  0.230  0.259  1.0
  Nd  Nd1  1  0.770  0.629  0.259  1.0
  Nd  Nd2  1  0.371  0.142  0.259  1.0
  Nd  Nd3  1  0.142  0.770  0.759  1.0
  Nd  Nd4  1  0.230  0.371  0.759  1.0
  Nd  Nd5  1  0.629  0.858  0.759  1.0
  Al  Al6  1  0.667  0.333  0.835  1.0
  Al  Al7  1  0.333  0.667  0.335  1.0
  Co  Co8  1  0.000  0.000  0.472  1.0
  Co  Co9  1  0.000  0.000  0.972  1.0
  S  S10  1  0.916  0.135  0.712  1.0
  S  S11  1  0.865  0.781  0.712  1.0
  S  S12  1  0.219  0.084  0.712  1.0
  S  S13  1  0.084  0.865  0.212  1.0
  S  S14  1  0.135  0.219  0.212  1.0
  S  S15  1  0.781  0.916  0.212  1.0
  S  S16  1  0.579  0.097  0.983  1.0
  S  S17  1  0.903  0.483  0.983  1.0
  S  S18  1  0.517  0.421  0.983  1.0
  S  S19  1  0.421  0.903  0.482  1.0
  S  S20  1  0.097  0.517  0.482  1.0
  S  S21  1  0.483  0.579  0.482  1.0
  S  S22  1  0.667  0.333  0.466  1.0
  S  S23  1  0.333  0.667  0.966  1.0
[/CIF]
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The material described by Nd3CoAlS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Co(1) is bonded to six equivalent S(1) atoms to form face-sharing CoS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Co(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nd(1) and one Al(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Nd(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3AlCoS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.981
_cell_length_b   9.981
_cell_length_c   6.022
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   519.591
_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  0.858  0.230  0.259  1.0
  Nd  Nd1  1  0.770  0.629  0.259  1.0
  Nd  Nd2  1  0.371  0.142  0.259  1.0
  Nd  Nd3  1  0.142  0.770  0.759  1.0
  Nd  Nd4  1  0.230  0.371  0.759  1.0
  Nd  Nd5  1  0.629  0.858  0.759  1.0
  Al  Al6  1  0.667  0.333  0.835  1.0
  Al  Al7  1  0.333  0.667  0.335  1.0
  Co  Co8  1  0.000  0.000  0.472  1.0
  Co  Co9  1  0.000  0.000  0.972  1.0
  S  S10  1  0.916  0.135  0.712  1.0
  S  S11  1  0.865  0.781  0.712  1.0
  S  S12  1  0.219  0.084  0.712  1.0
  S  S13  1  0.084  0.865  0.212  1.0
  S  S14  1  0.135  0.219  0.212  1.0
  S  S15  1  0.781  0.916  0.212  1.0
  S  S16  1  0.579  0.097  0.983  1.0
  S  S17  1  0.903  0.483  0.983  1.0
  S  S18  1  0.517  0.421  0.983  1.0
  S  S19  1  0.421  0.903  0.482  1.0
  S  S20  1  0.097  0.517  0.482  1.0
  S  S21  1  0.483  0.579  0.482  1.0
  S  S22  1  0.667  0.333  0.466  1.0
  S  S23  1  0.333  0.667  0.966  1.0
[/CIF]
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