The compound described by SrCu2PbS4 crystallizes in the trigonal P3_221 space group. Sr(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Pb(1)S4 tetrahedra. Pb(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PbS4 tetrahedra that share corners with eight equivalent Cu(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1), two equivalent Cu(1), and one Pb(1) atom to form a mixture of distorted corner and edge-sharing SSr2Cu2Pb trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Cu(1), and one Pb(1) atom. is represented by the CIF file [CIF]
data_SrCu2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   6.437
_cell_length_c   15.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   564.416
_cell_formula_units_Z   3
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
  Sr  Sr0  1  0.000  0.567  0.833  1.0
  Sr  Sr1  1  0.567  0.000  0.167  1.0
  Sr  Sr2  1  0.433  0.433  0.500  1.0
  Cu  Cu3  1  0.927  0.555  0.079  1.0
  Cu  Cu4  1  0.372  0.445  0.255  1.0
  Cu  Cu5  1  0.073  0.628  0.588  1.0
  Cu  Cu6  1  0.628  0.073  0.412  1.0
  Cu  Cu7  1  0.445  0.372  0.745  1.0
  Cu  Cu8  1  0.555  0.927  0.921  1.0
  Pb  Pb9  1  0.703  0.000  0.667  1.0
  Pb  Pb10  1  0.000  0.703  0.333  1.0
  Pb  Pb11  1  0.297  0.297  0.000  1.0
  S  S12  1  0.629  0.764  0.342  1.0
  S  S13  1  0.236  0.865  0.009  1.0
  S  S14  1  0.135  0.371  0.675  1.0
  S  S15  1  0.865  0.236  0.991  1.0
  S  S16  1  0.371  0.135  0.325  1.0
  S  S17  1  0.764  0.629  0.658  1.0
  S  S18  1  0.948  0.420  0.459  1.0
  S  S19  1  0.580  0.528  0.126  1.0
  S  S20  1  0.420  0.948  0.541  1.0
  S  S21  1  0.528  0.580  0.874  1.0
  S  S22  1  0.052  0.472  0.208  1.0
  S  S23  1  0.472  0.052  0.792  1.0
[/CIF]
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The compound described by SrCu2PbS4 crystallizes in the trigonal P3_221 space group. Sr(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Pb(1)S4 tetrahedra. Pb(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PbS4 tetrahedra that share corners with eight equivalent Cu(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1), two equivalent Cu(1), and one Pb(1) atom to form a mixture of distorted corner and edge-sharing SSr2Cu2Pb trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Cu(1), and one Pb(1) atom. is represented by the CIF file [CIF]
data_SrCu2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   6.437
_cell_length_c   15.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   564.416
_cell_formula_units_Z   3
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
  Sr  Sr0  1  0.000  0.567  0.833  1.0
  Sr  Sr1  1  0.567  0.000  0.167  1.0
  Sr  Sr2  1  0.433  0.433  0.500  1.0
  Cu  Cu3  1  0.927  0.555  0.079  1.0
  Cu  Cu4  1  0.372  0.445  0.255  1.0
  Cu  Cu5  1  0.073  0.628  0.588  1.0
  Cu  Cu6  1  0.628  0.073  0.412  1.0
  Cu  Cu7  1  0.445  0.372  0.745  1.0
  Cu  Cu8  1  0.555  0.927  0.921  1.0
  Pb  Pb9  1  0.703  0.000  0.667  1.0
  Pb  Pb10  1  0.000  0.703  0.333  1.0
  Pb  Pb11  1  0.297  0.297  0.000  1.0
  S  S12  1  0.629  0.764  0.342  1.0
  S  S13  1  0.236  0.865  0.009  1.0
  S  S14  1  0.135  0.371  0.675  1.0
  S  S15  1  0.865  0.236  0.991  1.0
  S  S16  1  0.371  0.135  0.325  1.0
  S  S17  1  0.764  0.629  0.658  1.0
  S  S18  1  0.948  0.420  0.459  1.0
  S  S19  1  0.580  0.528  0.126  1.0
  S  S20  1  0.420  0.948  0.541  1.0
  S  S21  1  0.528  0.580  0.874  1.0
  S  S22  1  0.052  0.472  0.208  1.0
  S  S23  1  0.472  0.052  0.792  1.0
[/CIF]
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