The compound described by KGdGeS4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 8-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. Gd(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one K(1), two equivalent Gd(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent K(1), one Gd(1), and one Ge(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Gd(1), and one Ge(1) atom. In the fourth S site, S(4) is bonded to two equivalent K(1), two equivalent Gd(1), and one Ge(1) atom to form distorted corner-sharing SK2Gd2Ge square pyramids. is represented by the CIF card [CIF]
data_KGdGeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   6.571
_cell_length_c   8.719
_cell_angle_alpha   73.015
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.079
_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
  K  K0  1  0.490  0.268  0.934  1.0
  K  K1  1  0.990  0.732  0.066  1.0
  Gd  Gd2  1  0.507  0.229  0.449  1.0
  Gd  Gd3  1  0.007  0.771  0.551  1.0
  Ge  Ge4  1  0.974  0.225  0.678  1.0
  Ge  Ge5  1  0.474  0.775  0.322  1.0
  S  S6  1  0.413  0.572  0.571  1.0
  S  S7  1  0.913  0.428  0.429  1.0
  S  S8  1  0.972  0.432  0.836  1.0
  S  S9  1  0.472  0.568  0.164  1.0
  S  S10  1  0.243  0.017  0.705  1.0
  S  S11  1  0.743  0.983  0.295  1.0
  S  S12  1  0.235  0.022  0.280  1.0
  S  S13  1  0.735  0.978  0.720  1.0
[/CIF]
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The compound described by KGdGeS4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 8-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. Gd(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one K(1), two equivalent Gd(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent K(1), one Gd(1), and one Ge(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Gd(1), and one Ge(1) atom. In the fourth S site, S(4) is bonded to two equivalent K(1), two equivalent Gd(1), and one Ge(1) atom to form distorted corner-sharing SK2Gd2Ge square pyramids. is represented by the CIF card [CIF]
data_KGdGeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   6.571
_cell_length_c   8.719
_cell_angle_alpha   73.015
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.079
_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
  K  K0  1  0.490  0.268  0.934  1.0
  K  K1  1  0.990  0.732  0.066  1.0
  Gd  Gd2  1  0.507  0.229  0.449  1.0
  Gd  Gd3  1  0.007  0.771  0.551  1.0
  Ge  Ge4  1  0.974  0.225  0.678  1.0
  Ge  Ge5  1  0.474  0.775  0.322  1.0
  S  S6  1  0.413  0.572  0.571  1.0
  S  S7  1  0.913  0.428  0.429  1.0
  S  S8  1  0.972  0.432  0.836  1.0
  S  S9  1  0.472  0.568  0.164  1.0
  S  S10  1  0.243  0.017  0.705  1.0
  S  S11  1  0.743  0.983  0.295  1.0
  S  S12  1  0.235  0.022  0.280  1.0
  S  S13  1  0.735  0.978  0.720  1.0
[/CIF]
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