The compound described by Er3CuSiS7 crystallizes in the hexagonal P6_3 space group. Er(1) is bonded in a 9-coordinate geometry to one Cu(1), one S(3), three equivalent S(1), and four equivalent S(2) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Er(1) and three equivalent S(2) atoms. Si(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er(1) and one Si(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Er(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to three equivalent Er(1) and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Er3CuSiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.769
_cell_length_b   9.769
_cell_length_c   5.680
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   469.396
_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
  Er  Er0  1  0.131  0.358  0.745  1.0
  Er  Er1  1  0.773  0.131  0.245  1.0
  Er  Er2  1  0.869  0.642  0.245  1.0
  Er  Er3  1  0.358  0.227  0.245  1.0
  Er  Er4  1  0.227  0.869  0.745  1.0
  Er  Er5  1  0.642  0.773  0.745  1.0
  Cu  Cu6  1  0.000  0.000  0.193  1.0
  Cu  Cu7  1  0.000  0.000  0.693  1.0
  Si  Si8  1  0.667  0.333  0.834  1.0
  Si  Si9  1  0.333  0.667  0.334  1.0
  S  S10  1  0.419  0.523  0.484  1.0
  S  S11  1  0.259  0.162  0.710  1.0
  S  S12  1  0.477  0.895  0.484  1.0
  S  S13  1  0.105  0.581  0.484  1.0
  S  S14  1  0.581  0.477  0.984  1.0
  S  S15  1  0.741  0.838  0.210  1.0
  S  S16  1  0.903  0.741  0.710  1.0
  S  S17  1  0.523  0.105  0.984  1.0
  S  S18  1  0.838  0.097  0.710  1.0
  S  S19  1  0.162  0.903  0.210  1.0
  S  S20  1  0.097  0.259  0.210  1.0
  S  S21  1  0.895  0.419  0.984  1.0
  S  S22  1  0.667  0.333  0.464  1.0
  S  S23  1  0.333  0.667  0.964  1.0
[/CIF]
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The compound described by Er3CuSiS7 crystallizes in the hexagonal P6_3 space group. Er(1) is bonded in a 9-coordinate geometry to one Cu(1), one S(3), three equivalent S(1), and four equivalent S(2) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Er(1) and three equivalent S(2) atoms. Si(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er(1) and one Si(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Er(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to three equivalent Er(1) and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Er3CuSiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.769
_cell_length_b   9.769
_cell_length_c   5.680
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   469.396
_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
  Er  Er0  1  0.131  0.358  0.745  1.0
  Er  Er1  1  0.773  0.131  0.245  1.0
  Er  Er2  1  0.869  0.642  0.245  1.0
  Er  Er3  1  0.358  0.227  0.245  1.0
  Er  Er4  1  0.227  0.869  0.745  1.0
  Er  Er5  1  0.642  0.773  0.745  1.0
  Cu  Cu6  1  0.000  0.000  0.193  1.0
  Cu  Cu7  1  0.000  0.000  0.693  1.0
  Si  Si8  1  0.667  0.333  0.834  1.0
  Si  Si9  1  0.333  0.667  0.334  1.0
  S  S10  1  0.419  0.523  0.484  1.0
  S  S11  1  0.259  0.162  0.710  1.0
  S  S12  1  0.477  0.895  0.484  1.0
  S  S13  1  0.105  0.581  0.484  1.0
  S  S14  1  0.581  0.477  0.984  1.0
  S  S15  1  0.741  0.838  0.210  1.0
  S  S16  1  0.903  0.741  0.710  1.0
  S  S17  1  0.523  0.105  0.984  1.0
  S  S18  1  0.838  0.097  0.710  1.0
  S  S19  1  0.162  0.903  0.210  1.0
  S  S20  1  0.097  0.259  0.210  1.0
  S  S21  1  0.895  0.419  0.984  1.0
  S  S22  1  0.667  0.333  0.464  1.0
  S  S23  1  0.333  0.667  0.964  1.0
[/CIF]
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