The material structure described by La3CuSiS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. Si(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 four equivalent La(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Si(1) atom. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to three equivalent La(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_La3CuSiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.362
_cell_length_b   10.362
_cell_length_c   5.855
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   544.435
_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
  La  La0  1  0.123  0.356  0.249  1.0
  La  La1  1  0.766  0.123  0.749  1.0
  La  La2  1  0.356  0.234  0.749  1.0
  La  La3  1  0.644  0.766  0.249  1.0
  La  La4  1  0.234  0.877  0.249  1.0
  La  La5  1  0.877  0.644  0.749  1.0
  Cu  Cu6  1  0.000  0.000  0.275  1.0
  Cu  Cu7  1  0.000  0.000  0.775  1.0
  Si  Si8  1  0.333  0.667  0.664  1.0
  Si  Si9  1  0.667  0.333  0.164  1.0
  S  S10  1  0.085  0.248  0.762  1.0
  S  S11  1  0.836  0.085  0.262  1.0
  S  S12  1  0.248  0.164  0.262  1.0
  S  S13  1  0.752  0.836  0.762  1.0
  S  S14  1  0.164  0.915  0.762  1.0
  S  S15  1  0.915  0.752  0.262  1.0
  S  S16  1  0.410  0.525  0.523  1.0
  S  S17  1  0.885  0.410  0.023  1.0
  S  S18  1  0.525  0.115  0.023  1.0
  S  S19  1  0.475  0.885  0.523  1.0
  S  S20  1  0.115  0.590  0.523  1.0
  S  S21  1  0.590  0.475  0.023  1.0
  S  S22  1  0.333  0.667  0.025  1.0
  S  S23  1  0.667  0.333  0.525  1.0
[/CIF]
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The material structure described by La3CuSiS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. Si(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 four equivalent La(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Si(1) atom. In the third S site, S(3) is bonded in a distorted tetrahedral geometry to three equivalent La(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_La3CuSiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.362
_cell_length_b   10.362
_cell_length_c   5.855
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   544.435
_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
  La  La0  1  0.123  0.356  0.249  1.0
  La  La1  1  0.766  0.123  0.749  1.0
  La  La2  1  0.356  0.234  0.749  1.0
  La  La3  1  0.644  0.766  0.249  1.0
  La  La4  1  0.234  0.877  0.249  1.0
  La  La5  1  0.877  0.644  0.749  1.0
  Cu  Cu6  1  0.000  0.000  0.275  1.0
  Cu  Cu7  1  0.000  0.000  0.775  1.0
  Si  Si8  1  0.333  0.667  0.664  1.0
  Si  Si9  1  0.667  0.333  0.164  1.0
  S  S10  1  0.085  0.248  0.762  1.0
  S  S11  1  0.836  0.085  0.262  1.0
  S  S12  1  0.248  0.164  0.262  1.0
  S  S13  1  0.752  0.836  0.762  1.0
  S  S14  1  0.164  0.915  0.762  1.0
  S  S15  1  0.915  0.752  0.262  1.0
  S  S16  1  0.410  0.525  0.523  1.0
  S  S17  1  0.885  0.410  0.023  1.0
  S  S18  1  0.525  0.115  0.023  1.0
  S  S19  1  0.475  0.885  0.523  1.0
  S  S20  1  0.115  0.590  0.523  1.0
  S  S21  1  0.590  0.475  0.023  1.0
  S  S22  1  0.333  0.667  0.025  1.0
  S  S23  1  0.667  0.333  0.525  1.0
[/CIF]
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