The material described by Tb3CuSiS7 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. Cu(1) is bonded in a trigonal planar geometry to three equivalent S(3) atoms. Si(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 in a distorted tetrahedral geometry to three equivalent Tb(1) and one Si(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb(1) and one Si(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Tb(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Tb3CuSiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.945
_cell_length_b   9.945
_cell_length_c   5.706
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   488.686
_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  0.875  0.644  0.248  1.0
  Tb  Tb1  1  0.356  0.231  0.248  1.0
  Tb  Tb2  1  0.231  0.875  0.748  1.0
  Tb  Tb3  1  0.125  0.356  0.748  1.0
  Tb  Tb4  1  0.644  0.769  0.748  1.0
  Tb  Tb5  1  0.769  0.125  0.248  1.0
  Cu  Cu6  1  0.000  0.000  0.201  1.0
  Cu  Cu7  1  0.000  0.000  0.701  1.0
  Si  Si8  1  0.333  0.667  0.337  1.0
  Si  Si9  1  0.667  0.333  0.837  1.0
  S  S10  1  0.667  0.333  0.467  1.0
  S  S11  1  0.892  0.414  0.987  1.0
  S  S12  1  0.909  0.743  0.723  1.0
  S  S13  1  0.522  0.108  0.987  1.0
  S  S14  1  0.478  0.892  0.487  1.0
  S  S15  1  0.743  0.835  0.223  1.0
  S  S16  1  0.108  0.586  0.487  1.0
  S  S17  1  0.586  0.478  0.987  1.0
  S  S18  1  0.165  0.909  0.223  1.0
  S  S19  1  0.835  0.091  0.723  1.0
  S  S20  1  0.091  0.257  0.223  1.0
  S  S21  1  0.333  0.667  0.967  1.0
  S  S22  1  0.414  0.522  0.487  1.0
  S  S23  1  0.257  0.165  0.723  1.0
[/CIF]
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The material described by Tb3CuSiS7 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. Cu(1) is bonded in a trigonal planar geometry to three equivalent S(3) atoms. Si(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 in a distorted tetrahedral geometry to three equivalent Tb(1) and one Si(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb(1) and one Si(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Tb(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Tb3CuSiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.945
_cell_length_b   9.945
_cell_length_c   5.706
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   488.686
_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  0.875  0.644  0.248  1.0
  Tb  Tb1  1  0.356  0.231  0.248  1.0
  Tb  Tb2  1  0.231  0.875  0.748  1.0
  Tb  Tb3  1  0.125  0.356  0.748  1.0
  Tb  Tb4  1  0.644  0.769  0.748  1.0
  Tb  Tb5  1  0.769  0.125  0.248  1.0
  Cu  Cu6  1  0.000  0.000  0.201  1.0
  Cu  Cu7  1  0.000  0.000  0.701  1.0
  Si  Si8  1  0.333  0.667  0.337  1.0
  Si  Si9  1  0.667  0.333  0.837  1.0
  S  S10  1  0.667  0.333  0.467  1.0
  S  S11  1  0.892  0.414  0.987  1.0
  S  S12  1  0.909  0.743  0.723  1.0
  S  S13  1  0.522  0.108  0.987  1.0
  S  S14  1  0.478  0.892  0.487  1.0
  S  S15  1  0.743  0.835  0.223  1.0
  S  S16  1  0.108  0.586  0.487  1.0
  S  S17  1  0.586  0.478  0.987  1.0
  S  S18  1  0.165  0.909  0.223  1.0
  S  S19  1  0.835  0.091  0.723  1.0
  S  S20  1  0.091  0.257  0.223  1.0
  S  S21  1  0.333  0.667  0.967  1.0
  S  S22  1  0.414  0.522  0.487  1.0
  S  S23  1  0.257  0.165  0.723  1.0
[/CIF]
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