The material described by PrCuS2 crystallizes in the monoclinic P2_1/c space group. Pr(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Pr(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SPr4Cu trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Pr(1) and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.546
_cell_length_b   6.895
_cell_length_c   7.237
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.723
_symmetry_Int_Tables_number   1
_cell_volume   323.660
_cell_formula_units_Z   4
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  0.190  0.801  0.948  1.0
  Pr  Pr1  1  0.810  0.699  0.448  1.0
  Pr  Pr2  1  0.810  0.199  0.052  1.0
  Pr  Pr3  1  0.190  0.301  0.552  1.0
  Cu  Cu4  1  0.574  0.051  0.662  1.0
  Cu  Cu5  1  0.426  0.949  0.338  1.0
  Cu  Cu6  1  0.426  0.449  0.162  1.0
  Cu  Cu7  1  0.574  0.551  0.838  1.0
  S  S8  1  0.911  0.001  0.725  1.0
  S  S9  1  0.089  0.499  0.225  1.0
  S  S10  1  0.089  0.999  0.275  1.0
  S  S11  1  0.911  0.501  0.775  1.0
  S  S12  1  0.588  0.775  0.115  1.0
  S  S13  1  0.588  0.275  0.385  1.0
  S  S14  1  0.412  0.225  0.885  1.0
  S  S15  1  0.412  0.725  0.615  1.0
[/CIF]
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The material described by PrCuS2 crystallizes in the monoclinic P2_1/c space group. Pr(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Pr(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SPr4Cu trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Pr(1) and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.546
_cell_length_b   6.895
_cell_length_c   7.237
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.723
_symmetry_Int_Tables_number   1
_cell_volume   323.660
_cell_formula_units_Z   4
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  0.190  0.801  0.948  1.0
  Pr  Pr1  1  0.810  0.699  0.448  1.0
  Pr  Pr2  1  0.810  0.199  0.052  1.0
  Pr  Pr3  1  0.190  0.301  0.552  1.0
  Cu  Cu4  1  0.574  0.051  0.662  1.0
  Cu  Cu5  1  0.426  0.949  0.338  1.0
  Cu  Cu6  1  0.426  0.449  0.162  1.0
  Cu  Cu7  1  0.574  0.551  0.838  1.0
  S  S8  1  0.911  0.001  0.725  1.0
  S  S9  1  0.089  0.499  0.225  1.0
  S  S10  1  0.089  0.999  0.275  1.0
  S  S11  1  0.911  0.501  0.775  1.0
  S  S12  1  0.588  0.775  0.115  1.0
  S  S13  1  0.588  0.275  0.385  1.0
  S  S14  1  0.412  0.225  0.885  1.0
  S  S15  1  0.412  0.725  0.615  1.0
[/CIF]
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