The structure described by Tb3FeAlS7 crystallizes in the hexagonal P6_3 space group. Tb(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Fe(1) is bonded to six equivalent S(3) atoms to form face-sharing FeS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Tb(1) and one Al(1) atom to form corner-sharing STb3Al tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Tb(1) and one Al(1) atom. In the third S site, S(3) is bonded to four equivalent Tb(1) and two equivalent Fe(1) atoms to form distorted STb4Fe2 pentagonal pyramids that share corners with four equivalent S(3)Tb4Fe2 pentagonal pyramids, corners with four equivalent S(1)Tb3Al tetrahedra, and faces with six equivalent S(3)Tb4Fe2 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb3AlFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.827
_cell_length_b   9.882
_cell_length_c   9.882
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   492.785
_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
  Tb  Tb0  1  0.767  0.628  0.760  1.0
  Tb  Tb1  1  0.767  0.132  0.372  1.0
  Tb  Tb2  1  0.267  0.372  0.240  1.0
  Tb  Tb3  1  0.767  0.240  0.868  1.0
  Tb  Tb4  1  0.267  0.868  0.628  1.0
  Tb  Tb5  1  0.267  0.760  0.132  1.0
  Al  Al6  1  0.847  0.667  0.333  1.0
  Al  Al7  1  0.347  0.333  0.667  1.0
  Fe  Fe8  1  0.005  0.000  0.000  1.0
  Fe  Fe9  1  0.505  0.000  0.000  1.0
  S  S10  1  0.468  0.667  0.333  1.0
  S  S11  1  0.968  0.333  0.667  1.0
  S  S12  1  0.005  0.903  0.415  1.0
  S  S13  1  0.005  0.512  0.097  1.0
  S  S14  1  0.505  0.097  0.585  1.0
  S  S15  1  0.005  0.585  0.488  1.0
  S  S16  1  0.505  0.488  0.903  1.0
  S  S17  1  0.505  0.415  0.512  1.0
  S  S18  1  0.744  0.847  0.086  1.0
  S  S19  1  0.744  0.240  0.153  1.0
  S  S20  1  0.244  0.153  0.914  1.0
  S  S21  1  0.744  0.914  0.760  1.0
  S  S22  1  0.244  0.760  0.847  1.0
  S  S23  1  0.244  0.086  0.240  1.0
[/CIF]
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The structure described by Tb3FeAlS7 crystallizes in the hexagonal P6_3 space group. Tb(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Fe(1) is bonded to six equivalent S(3) atoms to form face-sharing FeS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Tb(1) and one Al(1) atom to form corner-sharing STb3Al tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Tb(1) and one Al(1) atom. In the third S site, S(3) is bonded to four equivalent Tb(1) and two equivalent Fe(1) atoms to form distorted STb4Fe2 pentagonal pyramids that share corners with four equivalent S(3)Tb4Fe2 pentagonal pyramids, corners with four equivalent S(1)Tb3Al tetrahedra, and faces with six equivalent S(3)Tb4Fe2 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb3AlFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.827
_cell_length_b   9.882
_cell_length_c   9.882
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   492.785
_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
  Tb  Tb0  1  0.767  0.628  0.760  1.0
  Tb  Tb1  1  0.767  0.132  0.372  1.0
  Tb  Tb2  1  0.267  0.372  0.240  1.0
  Tb  Tb3  1  0.767  0.240  0.868  1.0
  Tb  Tb4  1  0.267  0.868  0.628  1.0
  Tb  Tb5  1  0.267  0.760  0.132  1.0
  Al  Al6  1  0.847  0.667  0.333  1.0
  Al  Al7  1  0.347  0.333  0.667  1.0
  Fe  Fe8  1  0.005  0.000  0.000  1.0
  Fe  Fe9  1  0.505  0.000  0.000  1.0
  S  S10  1  0.468  0.667  0.333  1.0
  S  S11  1  0.968  0.333  0.667  1.0
  S  S12  1  0.005  0.903  0.415  1.0
  S  S13  1  0.005  0.512  0.097  1.0
  S  S14  1  0.505  0.097  0.585  1.0
  S  S15  1  0.005  0.585  0.488  1.0
  S  S16  1  0.505  0.488  0.903  1.0
  S  S17  1  0.505  0.415  0.512  1.0
  S  S18  1  0.744  0.847  0.086  1.0
  S  S19  1  0.744  0.240  0.153  1.0
  S  S20  1  0.244  0.153  0.914  1.0
  S  S21  1  0.744  0.914  0.760  1.0
  S  S22  1  0.244  0.760  0.847  1.0
  S  S23  1  0.244  0.086  0.240  1.0
[/CIF]
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