The structure described by Cu2S crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Cu(1), three equivalent Cu(2), and three equivalent S(1) atoms to form distorted CuCu5S3 hexagonal bipyramids that share corners with two equivalent Cu(1)Cu5S3 hexagonal bipyramids; corners with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent S(1)Cu8 hexagonal bipyramids; edges with six equivalent Cu(1)Cu5S3 hexagonal bipyramids; edges with nine Cu(2,2)Cu3S5 hexagonal bipyramids; and edges with nine S(1,1)Cu8 hexagonal bipyramids. In the second Cu site, Cu(2) is bonded to three equivalent Cu(1) and five S(1,1) atoms to form distorted CuCu3S5 hexagonal bipyramids that share corners with two equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent Cu(1)Cu5S3 hexagonal bipyramids; corners with three equivalent S(1)Cu8 hexagonal bipyramids; edges with three equivalent S(1)Cu8 hexagonal bipyramids; edges with nine equivalent Cu(1)Cu5S3 hexagonal bipyramids; and edges with twelve Cu(2,2)Cu3S5 hexagonal bipyramids. In the third Cu site, Cu(2) is bonded to three equivalent Cu(1) and five S(1,1) atoms to form distorted CuCu3S5 hexagonal bipyramids that share corners with two equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent Cu(1)Cu5S3 hexagonal bipyramids; corners with three equivalent S(1)Cu8 hexagonal bipyramids; edges with three equivalent S(1)Cu8 hexagonal bipyramids; edges with nine equivalent Cu(1)Cu5S3 hexagonal bipyramids; and edges with twelve Cu(2,2)Cu3S5 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cu(1) and five Cu(2,2) atoms to form SCu8 hexagonal bipyramids that share corners with two equivalent S(1)Cu8 hexagonal bipyramids; corners with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent Cu(1)Cu5S3 hexagonal bipyramids; edges with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; edges with nine equivalent Cu(1)Cu5S3 hexagonal bipyramids; and edges with twelve S(1,1)Cu8 hexagonal bipyramids. In the second S site, S(1) is bonded to three equivalent Cu(1) and five Cu(2,2) atoms to form SCu8 hexagonal bipyramids that share corners with two equivalent S(1)Cu8 hexagonal bipyramids; corners with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent Cu(1)Cu5S3 hexagonal bipyramids; edges with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; edges with nine equivalent Cu(1)Cu5S3 hexagonal bipyramids; and edges with twelve S(1,1)Cu8 hexagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.249
_cell_length_b   4.249
_cell_length_c   5.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   83.882
_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  0.000  0.000  0.250  1.0
  Cu  Cu1  1  0.667  0.333  0.250  1.0
  Cu  Cu2  1  0.333  0.667  0.750  1.0
  Cu  Cu3  1  0.000  0.000  0.750  1.0
  S  S4  1  0.333  0.667  0.250  1.0
  S  S5  1  0.667  0.333  0.750  1.0
[/CIF]
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The structure described by Cu2S crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Cu(1), three equivalent Cu(2), and three equivalent S(1) atoms to form distorted CuCu5S3 hexagonal bipyramids that share corners with two equivalent Cu(1)Cu5S3 hexagonal bipyramids; corners with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent S(1)Cu8 hexagonal bipyramids; edges with six equivalent Cu(1)Cu5S3 hexagonal bipyramids; edges with nine Cu(2,2)Cu3S5 hexagonal bipyramids; and edges with nine S(1,1)Cu8 hexagonal bipyramids. In the second Cu site, Cu(2) is bonded to three equivalent Cu(1) and five S(1,1) atoms to form distorted CuCu3S5 hexagonal bipyramids that share corners with two equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent Cu(1)Cu5S3 hexagonal bipyramids; corners with three equivalent S(1)Cu8 hexagonal bipyramids; edges with three equivalent S(1)Cu8 hexagonal bipyramids; edges with nine equivalent Cu(1)Cu5S3 hexagonal bipyramids; and edges with twelve Cu(2,2)Cu3S5 hexagonal bipyramids. In the third Cu site, Cu(2) is bonded to three equivalent Cu(1) and five S(1,1) atoms to form distorted CuCu3S5 hexagonal bipyramids that share corners with two equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent Cu(1)Cu5S3 hexagonal bipyramids; corners with three equivalent S(1)Cu8 hexagonal bipyramids; edges with three equivalent S(1)Cu8 hexagonal bipyramids; edges with nine equivalent Cu(1)Cu5S3 hexagonal bipyramids; and edges with twelve Cu(2,2)Cu3S5 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cu(1) and five Cu(2,2) atoms to form SCu8 hexagonal bipyramids that share corners with two equivalent S(1)Cu8 hexagonal bipyramids; corners with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent Cu(1)Cu5S3 hexagonal bipyramids; edges with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; edges with nine equivalent Cu(1)Cu5S3 hexagonal bipyramids; and edges with twelve S(1,1)Cu8 hexagonal bipyramids. In the second S site, S(1) is bonded to three equivalent Cu(1) and five Cu(2,2) atoms to form SCu8 hexagonal bipyramids that share corners with two equivalent S(1)Cu8 hexagonal bipyramids; corners with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; corners with three equivalent Cu(1)Cu5S3 hexagonal bipyramids; edges with three equivalent Cu(2)Cu3S5 hexagonal bipyramids; edges with nine equivalent Cu(1)Cu5S3 hexagonal bipyramids; and edges with twelve S(1,1)Cu8 hexagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.249
_cell_length_b   4.249
_cell_length_c   5.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   83.882
_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  0.000  0.000  0.250  1.0
  Cu  Cu1  1  0.667  0.333  0.250  1.0
  Cu  Cu2  1  0.333  0.667  0.750  1.0
  Cu  Cu3  1  0.000  0.000  0.750  1.0
  S  S4  1  0.333  0.667  0.250  1.0
  S  S5  1  0.667  0.333  0.750  1.0
[/CIF]
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