The compound described by Pr3CuSnS7 crystallizes in the hexagonal P6_3 space group. Pr(1) is bonded in a 9-coordinate geometry to one Cu(1), 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 Pr(1) and three equivalent S(1) atoms. Sn(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 Pr(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 Pr(1) and one Sn(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Pr(1) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3CuSnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.228
_cell_length_b   10.228
_cell_length_c   6.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   556.381
_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
  Pr  Pr0  1  0.782  0.643  0.265  1.0
  Pr  Pr1  1  0.861  0.218  0.265  1.0
  Pr  Pr2  1  0.139  0.782  0.765  1.0
  Pr  Pr3  1  0.357  0.139  0.265  1.0
  Pr  Pr4  1  0.643  0.861  0.765  1.0
  Pr  Pr5  1  0.218  0.357  0.765  1.0
  Cu  Cu6  1  0.000  0.000  0.711  1.0
  Cu  Cu7  1  0.000  0.000  0.211  1.0
  Sn  Sn8  1  0.667  0.333  0.837  1.0
  Sn  Sn9  1  0.333  0.667  0.337  1.0
  S  S10  1  0.101  0.848  0.225  1.0
  S  S11  1  0.571  0.088  0.007  1.0
  S  S12  1  0.482  0.571  0.507  1.0
  S  S13  1  0.667  0.333  0.449  1.0
  S  S14  1  0.848  0.746  0.725  1.0
  S  S15  1  0.912  0.482  0.007  1.0
  S  S16  1  0.254  0.101  0.725  1.0
  S  S17  1  0.746  0.899  0.225  1.0
  S  S18  1  0.899  0.152  0.725  1.0
  S  S19  1  0.333  0.667  0.949  1.0
  S  S20  1  0.152  0.254  0.225  1.0
  S  S21  1  0.088  0.518  0.507  1.0
  S  S22  1  0.429  0.912  0.507  1.0
  S  S23  1  0.518  0.429  0.007  1.0
[/CIF]
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The compound described by Pr3CuSnS7 crystallizes in the hexagonal P6_3 space group. Pr(1) is bonded in a 9-coordinate geometry to one Cu(1), 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 Pr(1) and three equivalent S(1) atoms. Sn(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 Pr(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 Pr(1) and one Sn(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Pr(1) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3CuSnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.228
_cell_length_b   10.228
_cell_length_c   6.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   556.381
_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
  Pr  Pr0  1  0.782  0.643  0.265  1.0
  Pr  Pr1  1  0.861  0.218  0.265  1.0
  Pr  Pr2  1  0.139  0.782  0.765  1.0
  Pr  Pr3  1  0.357  0.139  0.265  1.0
  Pr  Pr4  1  0.643  0.861  0.765  1.0
  Pr  Pr5  1  0.218  0.357  0.765  1.0
  Cu  Cu6  1  0.000  0.000  0.711  1.0
  Cu  Cu7  1  0.000  0.000  0.211  1.0
  Sn  Sn8  1  0.667  0.333  0.837  1.0
  Sn  Sn9  1  0.333  0.667  0.337  1.0
  S  S10  1  0.101  0.848  0.225  1.0
  S  S11  1  0.571  0.088  0.007  1.0
  S  S12  1  0.482  0.571  0.507  1.0
  S  S13  1  0.667  0.333  0.449  1.0
  S  S14  1  0.848  0.746  0.725  1.0
  S  S15  1  0.912  0.482  0.007  1.0
  S  S16  1  0.254  0.101  0.725  1.0
  S  S17  1  0.746  0.899  0.225  1.0
  S  S18  1  0.899  0.152  0.725  1.0
  S  S19  1  0.333  0.667  0.949  1.0
  S  S20  1  0.152  0.254  0.225  1.0
  S  S21  1  0.088  0.518  0.507  1.0
  S  S22  1  0.429  0.912  0.507  1.0
  S  S23  1  0.518  0.429  0.007  1.0
[/CIF]
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