The material described by Ce3CuSnS7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 9-coordinate geometry to one Cu(1), one S(1), three equivalent S(3), and four equivalent S(2) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Ce(1) and three equivalent S(2) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent Ce(1) and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Ce(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three equivalent Ce(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Ce3CuSnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.170
_cell_length_b   10.170
_cell_length_c   6.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   545.570
_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
  Ce  Ce0  1  0.223  0.358  0.758  1.0
  Ce  Ce1  1  0.865  0.223  0.258  1.0
  Ce  Ce2  1  0.358  0.135  0.258  1.0
  Ce  Ce3  1  0.642  0.865  0.758  1.0
  Ce  Ce4  1  0.135  0.777  0.758  1.0
  Ce  Ce5  1  0.777  0.642  0.258  1.0
  Cu  Cu6  1  0.000  0.000  0.715  1.0
  Cu  Cu7  1  0.000  0.000  0.215  1.0
  Sn  Sn8  1  0.333  0.667  0.331  1.0
  Sn  Sn9  1  0.667  0.333  0.831  1.0
  S  S10  1  0.333  0.667  0.937  1.0
  S  S11  1  0.667  0.333  0.437  1.0
  S  S12  1  0.903  0.155  0.729  1.0
  S  S13  1  0.747  0.903  0.229  1.0
  S  S14  1  0.155  0.253  0.229  1.0
  S  S15  1  0.845  0.747  0.729  1.0
  S  S16  1  0.253  0.097  0.729  1.0
  S  S17  1  0.097  0.845  0.229  1.0
  S  S18  1  0.428  0.914  0.504  1.0
  S  S19  1  0.513  0.428  0.004  1.0
  S  S20  1  0.914  0.487  0.004  1.0
  S  S21  1  0.086  0.513  0.504  1.0
  S  S22  1  0.487  0.572  0.504  1.0
  S  S23  1  0.572  0.086  0.004  1.0
[/CIF]
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The material described by Ce3CuSnS7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 9-coordinate geometry to one Cu(1), one S(1), three equivalent S(3), and four equivalent S(2) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Ce(1) and three equivalent S(2) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent Ce(1) and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Ce(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three equivalent Ce(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Ce3CuSnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.170
_cell_length_b   10.170
_cell_length_c   6.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   545.570
_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
  Ce  Ce0  1  0.223  0.358  0.758  1.0
  Ce  Ce1  1  0.865  0.223  0.258  1.0
  Ce  Ce2  1  0.358  0.135  0.258  1.0
  Ce  Ce3  1  0.642  0.865  0.758  1.0
  Ce  Ce4  1  0.135  0.777  0.758  1.0
  Ce  Ce5  1  0.777  0.642  0.258  1.0
  Cu  Cu6  1  0.000  0.000  0.715  1.0
  Cu  Cu7  1  0.000  0.000  0.215  1.0
  Sn  Sn8  1  0.333  0.667  0.331  1.0
  Sn  Sn9  1  0.667  0.333  0.831  1.0
  S  S10  1  0.333  0.667  0.937  1.0
  S  S11  1  0.667  0.333  0.437  1.0
  S  S12  1  0.903  0.155  0.729  1.0
  S  S13  1  0.747  0.903  0.229  1.0
  S  S14  1  0.155  0.253  0.229  1.0
  S  S15  1  0.845  0.747  0.729  1.0
  S  S16  1  0.253  0.097  0.729  1.0
  S  S17  1  0.097  0.845  0.229  1.0
  S  S18  1  0.428  0.914  0.504  1.0
  S  S19  1  0.513  0.428  0.004  1.0
  S  S20  1  0.914  0.487  0.004  1.0
  S  S21  1  0.086  0.513  0.504  1.0
  S  S22  1  0.487  0.572  0.504  1.0
  S  S23  1  0.572  0.086  0.004  1.0
[/CIF]
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