The structure described by Cu6PS5Br crystallizes in the monoclinic Cc space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(2), one S(3), and one S(5) atom. In the second Cu site, Cu(2) is bonded to one S(1), one S(2), one S(5), and one Br(1) atom to form CuS3Br tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with three equivalent Cu(5)S3Br tetrahedra, and corners with three equivalent Cu(6)S3Br tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(2), one S(4), and one S(5) atom. In the fourth Cu site, Cu(4) is bonded in a distorted trigonal planar geometry to one S(3), one S(4), and one S(5) atom. In the fifth Cu site, Cu(5) is bonded to one S(1), one S(3), one S(5), and one Br(1) atom to form distorted CuS3Br tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with three equivalent Cu(2)S3Br tetrahedra, and corners with three equivalent Cu(6)S3Br tetrahedra. In the sixth Cu site, Cu(6) is bonded to one S(1), one S(4), one S(5), and one Br(1) atom to form distorted CuS3Br tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with three equivalent Cu(2)S3Br tetrahedra, and corners with three equivalent Cu(5)S3Br tetrahedra. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form PS4 tetrahedra that share corners with two equivalent Cu(2)S3Br tetrahedra, corners with two equivalent Cu(5)S3Br tetrahedra, and corners with two equivalent Cu(6)S3Br tetrahedra. There are five inequivalent S sites. In the first S site, S(4) is bonded to one Cu(3), one Cu(4), one Cu(6), and one P(1) atom to form SCu3P tetrahedra that share corners with three equivalent S(5)Cu6 octahedra, corners with two equivalent S(1)Cu3P tetrahedra, corners with two equivalent S(2)Cu3P tetrahedra, and corners with two equivalent S(3)Cu3P tetrahedra. The corner-sharing octahedral tilt angles range from 45-69°. In the second S site, S(5) is bonded to one Cu(1), one Cu(2), one Cu(3), one Cu(4), one Cu(5), and one Cu(6) atom to form distorted corner-sharing SCu6 octahedra. In the third S site, S(1) is bonded to one Cu(2), one Cu(5), one Cu(6), and one P(1) atom to form SCu3P tetrahedra that share corners with three equivalent S(5)Cu6 octahedra, corners with two equivalent S(2)Cu3P tetrahedra, corners with two equivalent S(3)Cu3P tetrahedra, and corners with two equivalent S(4)Cu3P tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the fourth S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one P(1) atom to form SCu3P tetrahedra that share corners with three equivalent S(5)Cu6 octahedra, corners with two equivalent S(1)Cu3P tetrahedra, corners with two equivalent S(3)Cu3P tetrahedra, and corners with two equivalent S(4)Cu3P tetrahedra. The corner-sharing octahedral tilt angles range from 44-68°. In the fifth S site, S(3) is bonded to one Cu(1), one Cu(4), one Cu(5), and one P(1) atom to form SCu3P tetrahedra that share corners with three equivalent S(5)Cu6 octahedra, corners with two equivalent S(1)Cu3P tetrahedra, corners with two equivalent S(2)Cu3P tetrahedra, and corners with two equivalent S(4)Cu3P tetrahedra. The corner-sharing octahedral tilt angles range from 45-65°. Br(1) is bonded in a trigonal planar geometry to one Cu(2), one Cu(5), and one Cu(6) atom. is represented by the CIF card [CIF]
data_Cu6PS5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   6.831
_cell_length_c   11.925
_cell_angle_alpha   73.460
_cell_angle_beta   73.460
_cell_angle_gamma   60.138
_symmetry_Int_Tables_number   1
_cell_volume   455.743
_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
  Cu  Cu0  1  0.028  0.960  0.893  1.0
  Cu  Cu1  1  0.268  0.365  0.614  1.0
  Cu  Cu2  1  0.999  0.535  0.884  1.0
  Cu  Cu3  1  0.365  0.268  0.114  1.0
  Cu  Cu4  1  0.461  0.496  0.889  1.0
  Cu  Cu5  1  0.535  0.999  0.384  1.0
  Cu  Cu6  1  0.846  0.146  0.613  1.0
  Cu  Cu7  1  0.772  0.623  0.111  1.0
  Cu  Cu8  1  0.623  0.772  0.611  1.0
  Cu  Cu9  1  0.146  0.846  0.113  1.0
  Cu  Cu10  1  0.496  0.461  0.389  1.0
  Cu  Cu11  1  0.960  0.028  0.393  1.0
  P  P12  1  1.000  0.501  0.376  1.0
  P  P13  1  0.501  1.000  0.876  1.0
  S  S14  1  0.937  0.442  0.560  1.0
  S  S15  1  0.442  0.937  0.060  1.0
  S  S16  1  0.200  0.194  0.312  1.0
  S  S17  1  0.702  0.169  0.813  1.0
  S  S18  1  0.169  0.702  0.313  1.0
  S  S19  1  0.194  0.200  0.812  1.0
  S  S20  1  0.695  0.669  0.310  1.0
  S  S21  1  0.122  0.616  0.014  1.0
  S  S22  1  0.616  0.122  0.514  1.0
  S  S23  1  0.669  0.695  0.810  1.0
  Br  Br24  1  0.751  0.246  0.128  1.0
  Br  Br25  1  0.246  0.751  0.628  1.0
[/CIF]
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The structure described by Cu6PS5Br crystallizes in the monoclinic Cc space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(2), one S(3), and one S(5) atom. In the second Cu site, Cu(2) is bonded to one S(1), one S(2), one S(5), and one Br(1) atom to form CuS3Br tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with three equivalent Cu(5)S3Br tetrahedra, and corners with three equivalent Cu(6)S3Br tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one S(2), one S(4), and one S(5) atom. In the fourth Cu site, Cu(4) is bonded in a distorted trigonal planar geometry to one S(3), one S(4), and one S(5) atom. In the fifth Cu site, Cu(5) is bonded to one S(1), one S(3), one S(5), and one Br(1) atom to form distorted CuS3Br tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with three equivalent Cu(2)S3Br tetrahedra, and corners with three equivalent Cu(6)S3Br tetrahedra. In the sixth Cu site, Cu(6) is bonded to one S(1), one S(4), one S(5), and one Br(1) atom to form distorted CuS3Br tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with three equivalent Cu(2)S3Br tetrahedra, and corners with three equivalent Cu(5)S3Br tetrahedra. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form PS4 tetrahedra that share corners with two equivalent Cu(2)S3Br tetrahedra, corners with two equivalent Cu(5)S3Br tetrahedra, and corners with two equivalent Cu(6)S3Br tetrahedra. There are five inequivalent S sites. In the first S site, S(4) is bonded to one Cu(3), one Cu(4), one Cu(6), and one P(1) atom to form SCu3P tetrahedra that share corners with three equivalent S(5)Cu6 octahedra, corners with two equivalent S(1)Cu3P tetrahedra, corners with two equivalent S(2)Cu3P tetrahedra, and corners with two equivalent S(3)Cu3P tetrahedra. The corner-sharing octahedral tilt angles range from 45-69°. In the second S site, S(5) is bonded to one Cu(1), one Cu(2), one Cu(3), one Cu(4), one Cu(5), and one Cu(6) atom to form distorted corner-sharing SCu6 octahedra. In the third S site, S(1) is bonded to one Cu(2), one Cu(5), one Cu(6), and one P(1) atom to form SCu3P tetrahedra that share corners with three equivalent S(5)Cu6 octahedra, corners with two equivalent S(2)Cu3P tetrahedra, corners with two equivalent S(3)Cu3P tetrahedra, and corners with two equivalent S(4)Cu3P tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the fourth S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one P(1) atom to form SCu3P tetrahedra that share corners with three equivalent S(5)Cu6 octahedra, corners with two equivalent S(1)Cu3P tetrahedra, corners with two equivalent S(3)Cu3P tetrahedra, and corners with two equivalent S(4)Cu3P tetrahedra. The corner-sharing octahedral tilt angles range from 44-68°. In the fifth S site, S(3) is bonded to one Cu(1), one Cu(4), one Cu(5), and one P(1) atom to form SCu3P tetrahedra that share corners with three equivalent S(5)Cu6 octahedra, corners with two equivalent S(1)Cu3P tetrahedra, corners with two equivalent S(2)Cu3P tetrahedra, and corners with two equivalent S(4)Cu3P tetrahedra. The corner-sharing octahedral tilt angles range from 45-65°. Br(1) is bonded in a trigonal planar geometry to one Cu(2), one Cu(5), and one Cu(6) atom. is represented by the CIF card [CIF]
data_Cu6PS5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   6.831
_cell_length_c   11.925
_cell_angle_alpha   73.460
_cell_angle_beta   73.460
_cell_angle_gamma   60.138
_symmetry_Int_Tables_number   1
_cell_volume   455.743
_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
  Cu  Cu0  1  0.028  0.960  0.893  1.0
  Cu  Cu1  1  0.268  0.365  0.614  1.0
  Cu  Cu2  1  0.999  0.535  0.884  1.0
  Cu  Cu3  1  0.365  0.268  0.114  1.0
  Cu  Cu4  1  0.461  0.496  0.889  1.0
  Cu  Cu5  1  0.535  0.999  0.384  1.0
  Cu  Cu6  1  0.846  0.146  0.613  1.0
  Cu  Cu7  1  0.772  0.623  0.111  1.0
  Cu  Cu8  1  0.623  0.772  0.611  1.0
  Cu  Cu9  1  0.146  0.846  0.113  1.0
  Cu  Cu10  1  0.496  0.461  0.389  1.0
  Cu  Cu11  1  0.960  0.028  0.393  1.0
  P  P12  1  1.000  0.501  0.376  1.0
  P  P13  1  0.501  1.000  0.876  1.0
  S  S14  1  0.937  0.442  0.560  1.0
  S  S15  1  0.442  0.937  0.060  1.0
  S  S16  1  0.200  0.194  0.312  1.0
  S  S17  1  0.702  0.169  0.813  1.0
  S  S18  1  0.169  0.702  0.313  1.0
  S  S19  1  0.194  0.200  0.812  1.0
  S  S20  1  0.695  0.669  0.310  1.0
  S  S21  1  0.122  0.616  0.014  1.0
  S  S22  1  0.616  0.122  0.514  1.0
  S  S23  1  0.669  0.695  0.810  1.0
  Br  Br24  1  0.751  0.246  0.128  1.0
  Br  Br25  1  0.246  0.751  0.628  1.0
[/CIF]
.