The structure described by PbCuAsS3 crystallizes in the orthorhombic Pmn2_1 space group. Cu(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing CuS4 tetrahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(4), and two equivalent S(3) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted trigonal non-coplanar geometry to one S(4) and two equivalent S(3) atoms. In the second As site, As(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent Cu(1), one Pb(1), and one As(2) atom. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Cu(1), one Pb(2), and one As(2) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Cu(1), one Pb(1), and one As(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Cu(1), one Pb(1), one Pb(2), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuAsPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.704
_cell_length_b   8.169
_cell_length_c   8.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   560.601
_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
  Cu  Cu0  1  0.739  0.777  0.430  1.0
  Cu  Cu1  1  0.239  0.223  0.930  1.0
  Cu  Cu2  1  0.761  0.223  0.930  1.0
  Cu  Cu3  1  0.261  0.777  0.430  1.0
  As  As4  1  0.500  0.434  0.580  1.0
  As  As5  1  0.000  0.002  0.659  1.0
  As  As6  1  0.500  0.998  0.159  1.0
  As  As7  1  0.000  0.566  0.080  1.0
  Pb  Pb8  1  0.500  0.578  0.003  1.0
  Pb  Pb9  1  0.000  0.422  0.503  1.0
  Pb  Pb10  1  0.000  0.057  0.193  1.0
  Pb  Pb11  1  0.500  0.943  0.693  1.0
  S  S12  1  0.500  0.751  0.282  1.0
  S  S13  1  0.225  0.054  0.495  1.0
  S  S14  1  0.725  0.946  0.995  1.0
  S  S15  1  0.775  0.054  0.495  1.0
  S  S16  1  0.773  0.393  0.139  1.0
  S  S17  1  0.227  0.393  0.139  1.0
  S  S18  1  0.273  0.607  0.639  1.0
  S  S19  1  0.275  0.946  0.995  1.0
  S  S20  1  0.000  0.249  0.782  1.0
  S  S21  1  0.500  0.280  0.800  1.0
  S  S22  1  0.000  0.720  0.300  1.0
  S  S23  1  0.727  0.607  0.639  1.0
[/CIF]
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The structure described by PbCuAsS3 crystallizes in the orthorhombic Pmn2_1 space group. Cu(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing CuS4 tetrahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(4), and two equivalent S(3) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted trigonal non-coplanar geometry to one S(4) and two equivalent S(3) atoms. In the second As site, As(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent Cu(1), one Pb(1), and one As(2) atom. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Cu(1), one Pb(2), and one As(2) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Cu(1), one Pb(1), and one As(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Cu(1), one Pb(1), one Pb(2), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuAsPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.704
_cell_length_b   8.169
_cell_length_c   8.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   560.601
_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
  Cu  Cu0  1  0.739  0.777  0.430  1.0
  Cu  Cu1  1  0.239  0.223  0.930  1.0
  Cu  Cu2  1  0.761  0.223  0.930  1.0
  Cu  Cu3  1  0.261  0.777  0.430  1.0
  As  As4  1  0.500  0.434  0.580  1.0
  As  As5  1  0.000  0.002  0.659  1.0
  As  As6  1  0.500  0.998  0.159  1.0
  As  As7  1  0.000  0.566  0.080  1.0
  Pb  Pb8  1  0.500  0.578  0.003  1.0
  Pb  Pb9  1  0.000  0.422  0.503  1.0
  Pb  Pb10  1  0.000  0.057  0.193  1.0
  Pb  Pb11  1  0.500  0.943  0.693  1.0
  S  S12  1  0.500  0.751  0.282  1.0
  S  S13  1  0.225  0.054  0.495  1.0
  S  S14  1  0.725  0.946  0.995  1.0
  S  S15  1  0.775  0.054  0.495  1.0
  S  S16  1  0.773  0.393  0.139  1.0
  S  S17  1  0.227  0.393  0.139  1.0
  S  S18  1  0.273  0.607  0.639  1.0
  S  S19  1  0.275  0.946  0.995  1.0
  S  S20  1  0.000  0.249  0.782  1.0
  S  S21  1  0.500  0.280  0.800  1.0
  S  S22  1  0.000  0.720  0.300  1.0
  S  S23  1  0.727  0.607  0.639  1.0
[/CIF]
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