The structure described by Pr4CuS7 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. In the second Pr site, Pr(2) is bonded in a distorted rectangular see-saw-like geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Pr(2), three 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 one Pr(2) and three equivalent Pr(1) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to one Pr(2) and three equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_Pr4CuS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.808
_cell_length_b   9.808
_cell_length_c   7.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   592.558
_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  0.779  0.152  0.223  1.0
  Pr  Pr1  1  0.373  0.221  0.223  1.0
  Pr  Pr2  1  0.848  0.627  0.223  1.0
  Pr  Pr3  1  0.221  0.848  0.723  1.0
  Pr  Pr4  1  0.627  0.779  0.723  1.0
  Pr  Pr5  1  0.152  0.373  0.723  1.0
  Pr  Pr6  1  0.667  0.333  0.685  1.0
  Pr  Pr7  1  0.333  0.667  0.185  1.0
  Cu  Cu8  1  0.000  0.000  0.332  1.0
  Cu  Cu9  1  0.000  0.000  0.832  1.0
  S  S10  1  0.851  0.111  0.818  1.0
  S  S11  1  0.259  0.149  0.818  1.0
  S  S12  1  0.889  0.741  0.818  1.0
  S  S13  1  0.149  0.889  0.318  1.0
  S  S14  1  0.741  0.851  0.318  1.0
  S  S15  1  0.111  0.259  0.318  1.0
  S  S16  1  0.927  0.439  0.463  1.0
  S  S17  1  0.513  0.073  0.463  1.0
  S  S18  1  0.561  0.487  0.463  1.0
  S  S19  1  0.073  0.561  0.963  1.0
  S  S20  1  0.487  0.927  0.963  1.0
  S  S21  1  0.439  0.513  0.963  1.0
  S  S22  1  0.667  0.333  0.066  1.0
  S  S23  1  0.333  0.667  0.566  1.0
[/CIF]
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The structure described by Pr4CuS7 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. In the second Pr site, Pr(2) is bonded in a distorted rectangular see-saw-like geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Pr(2), three 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 one Pr(2) and three equivalent Pr(1) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to one Pr(2) and three equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_Pr4CuS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.808
_cell_length_b   9.808
_cell_length_c   7.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   592.558
_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  0.779  0.152  0.223  1.0
  Pr  Pr1  1  0.373  0.221  0.223  1.0
  Pr  Pr2  1  0.848  0.627  0.223  1.0
  Pr  Pr3  1  0.221  0.848  0.723  1.0
  Pr  Pr4  1  0.627  0.779  0.723  1.0
  Pr  Pr5  1  0.152  0.373  0.723  1.0
  Pr  Pr6  1  0.667  0.333  0.685  1.0
  Pr  Pr7  1  0.333  0.667  0.185  1.0
  Cu  Cu8  1  0.000  0.000  0.332  1.0
  Cu  Cu9  1  0.000  0.000  0.832  1.0
  S  S10  1  0.851  0.111  0.818  1.0
  S  S11  1  0.259  0.149  0.818  1.0
  S  S12  1  0.889  0.741  0.818  1.0
  S  S13  1  0.149  0.889  0.318  1.0
  S  S14  1  0.741  0.851  0.318  1.0
  S  S15  1  0.111  0.259  0.318  1.0
  S  S16  1  0.927  0.439  0.463  1.0
  S  S17  1  0.513  0.073  0.463  1.0
  S  S18  1  0.561  0.487  0.463  1.0
  S  S19  1  0.073  0.561  0.963  1.0
  S  S20  1  0.487  0.927  0.963  1.0
  S  S21  1  0.439  0.513  0.963  1.0
  S  S22  1  0.667  0.333  0.066  1.0
  S  S23  1  0.333  0.667  0.566  1.0
[/CIF]
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