The material described by Nd3CuSnS7 crystallizes in the hexagonal P6_3 space group. Nd(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 Nd(1) and three equivalent S(2) atoms. Sn(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 rectangular see-saw-like geometry to three equivalent Nd(1) and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Nd(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Nd(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Nd3CuSnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.164
_cell_length_b   10.164
_cell_length_c   6.129
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   548.414
_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
  Nd  Nd0  1  0.862  0.219  0.261  1.0
  Nd  Nd1  1  0.357  0.138  0.261  1.0
  Nd  Nd2  1  0.138  0.781  0.761  1.0
  Nd  Nd3  1  0.219  0.357  0.761  1.0
  Nd  Nd4  1  0.643  0.862  0.761  1.0
  Nd  Nd5  1  0.781  0.643  0.261  1.0
  Cu  Cu6  1  0.000  0.000  0.702  1.0
  Cu  Cu7  1  0.000  0.000  0.202  1.0
  Sn  Sn8  1  0.667  0.333  0.833  1.0
  Sn  Sn9  1  0.333  0.667  0.333  1.0
  S  S10  1  0.572  0.088  0.005  1.0
  S  S11  1  0.255  0.101  0.718  1.0
  S  S12  1  0.912  0.484  0.005  1.0
  S  S13  1  0.154  0.255  0.218  1.0
  S  S14  1  0.484  0.572  0.505  1.0
  S  S15  1  0.428  0.912  0.505  1.0
  S  S16  1  0.333  0.667  0.944  1.0
  S  S17  1  0.667  0.333  0.444  1.0
  S  S18  1  0.846  0.745  0.718  1.0
  S  S19  1  0.745  0.899  0.218  1.0
  S  S20  1  0.088  0.516  0.505  1.0
  S  S21  1  0.101  0.846  0.218  1.0
  S  S22  1  0.516  0.428  0.005  1.0
  S  S23  1  0.899  0.154  0.718  1.0
[/CIF]
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The material described by Nd3CuSnS7 crystallizes in the hexagonal P6_3 space group. Nd(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 Nd(1) and three equivalent S(2) atoms. Sn(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 rectangular see-saw-like geometry to three equivalent Nd(1) and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Nd(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Nd(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Nd3CuSnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.164
_cell_length_b   10.164
_cell_length_c   6.129
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   548.414
_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
  Nd  Nd0  1  0.862  0.219  0.261  1.0
  Nd  Nd1  1  0.357  0.138  0.261  1.0
  Nd  Nd2  1  0.138  0.781  0.761  1.0
  Nd  Nd3  1  0.219  0.357  0.761  1.0
  Nd  Nd4  1  0.643  0.862  0.761  1.0
  Nd  Nd5  1  0.781  0.643  0.261  1.0
  Cu  Cu6  1  0.000  0.000  0.702  1.0
  Cu  Cu7  1  0.000  0.000  0.202  1.0
  Sn  Sn8  1  0.667  0.333  0.833  1.0
  Sn  Sn9  1  0.333  0.667  0.333  1.0
  S  S10  1  0.572  0.088  0.005  1.0
  S  S11  1  0.255  0.101  0.718  1.0
  S  S12  1  0.912  0.484  0.005  1.0
  S  S13  1  0.154  0.255  0.218  1.0
  S  S14  1  0.484  0.572  0.505  1.0
  S  S15  1  0.428  0.912  0.505  1.0
  S  S16  1  0.333  0.667  0.944  1.0
  S  S17  1  0.667  0.333  0.444  1.0
  S  S18  1  0.846  0.745  0.718  1.0
  S  S19  1  0.745  0.899  0.218  1.0
  S  S20  1  0.088  0.516  0.505  1.0
  S  S21  1  0.101  0.846  0.218  1.0
  S  S22  1  0.516  0.428  0.005  1.0
  S  S23  1  0.899  0.154  0.718  1.0
[/CIF]
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