The crystal structure described by Gd3ZnAlS7 crystallizes in the hexagonal P6_3 space group. Gd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Zn(1) is bonded to six equivalent S(1) atoms to form distorted face-sharing ZnS6 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 5-coordinate geometry to three equivalent Gd(1) and two equivalent Zn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Gd(1) and one Al(1) atom. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to three equivalent Gd(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3AlZnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.765
_cell_length_b   9.765
_cell_length_c   6.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   512.787
_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
  Gd  Gd0  1  0.768  0.145  0.234  1.0
  Gd  Gd1  1  0.377  0.232  0.234  1.0
  Gd  Gd2  1  0.855  0.623  0.234  1.0
  Gd  Gd3  1  0.232  0.855  0.734  1.0
  Gd  Gd4  1  0.623  0.768  0.734  1.0
  Gd  Gd5  1  0.145  0.377  0.734  1.0
  Al  Al6  1  0.667  0.333  0.662  1.0
  Al  Al7  1  0.333  0.667  0.162  1.0
  Zn  Zn8  1  0.000  0.000  0.003  1.0
  Zn  Zn9  1  0.000  0.000  0.503  1.0
  S  S10  1  0.856  0.099  0.819  1.0
  S  S11  1  0.244  0.144  0.819  1.0
  S  S12  1  0.901  0.756  0.819  1.0
  S  S13  1  0.144  0.901  0.319  1.0
  S  S14  1  0.756  0.856  0.319  1.0
  S  S15  1  0.099  0.244  0.319  1.0
  S  S16  1  0.905  0.423  0.505  1.0
  S  S17  1  0.518  0.095  0.505  1.0
  S  S18  1  0.577  0.482  0.505  1.0
  S  S19  1  0.095  0.577  0.005  1.0
  S  S20  1  0.482  0.905  0.005  1.0
  S  S21  1  0.423  0.518  0.005  1.0
  S  S22  1  0.667  0.333  0.024  1.0
  S  S23  1  0.333  0.667  0.524  1.0
[/CIF]
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The crystal structure described by Gd3ZnAlS7 crystallizes in the hexagonal P6_3 space group. Gd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Zn(1) is bonded to six equivalent S(1) atoms to form distorted face-sharing ZnS6 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 5-coordinate geometry to three equivalent Gd(1) and two equivalent Zn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Gd(1) and one Al(1) atom. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to three equivalent Gd(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3AlZnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.765
_cell_length_b   9.765
_cell_length_c   6.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   512.787
_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
  Gd  Gd0  1  0.768  0.145  0.234  1.0
  Gd  Gd1  1  0.377  0.232  0.234  1.0
  Gd  Gd2  1  0.855  0.623  0.234  1.0
  Gd  Gd3  1  0.232  0.855  0.734  1.0
  Gd  Gd4  1  0.623  0.768  0.734  1.0
  Gd  Gd5  1  0.145  0.377  0.734  1.0
  Al  Al6  1  0.667  0.333  0.662  1.0
  Al  Al7  1  0.333  0.667  0.162  1.0
  Zn  Zn8  1  0.000  0.000  0.003  1.0
  Zn  Zn9  1  0.000  0.000  0.503  1.0
  S  S10  1  0.856  0.099  0.819  1.0
  S  S11  1  0.244  0.144  0.819  1.0
  S  S12  1  0.901  0.756  0.819  1.0
  S  S13  1  0.144  0.901  0.319  1.0
  S  S14  1  0.756  0.856  0.319  1.0
  S  S15  1  0.099  0.244  0.319  1.0
  S  S16  1  0.905  0.423  0.505  1.0
  S  S17  1  0.518  0.095  0.505  1.0
  S  S18  1  0.577  0.482  0.505  1.0
  S  S19  1  0.095  0.577  0.005  1.0
  S  S20  1  0.482  0.905  0.005  1.0
  S  S21  1  0.423  0.518  0.005  1.0
  S  S22  1  0.667  0.333  0.024  1.0
  S  S23  1  0.333  0.667  0.524  1.0
[/CIF]
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