The material structure described by Cu2GeS3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, and corners with five equivalent Ge(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Ge(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Ge(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. Ge(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form GeS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and corners with five equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), and two equivalent Ge(1) atoms to form SCu2Ge2 tetrahedra that share corners with three equivalent S(1)Cu2Ge2 tetrahedra, corners with four equivalent S(3)Cu3Ge tetrahedra, and corners with five equivalent S(2)Cu3Ge tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Ge(1) atom to form SCu3Ge tetrahedra that share corners with two equivalent S(2)Cu3Ge tetrahedra, corners with five equivalent S(1)Cu2Ge2 tetrahedra, and corners with five equivalent S(3)Cu3Ge tetrahedra. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(1), and one Ge(1) atom to form SCu3Ge tetrahedra that share corners with three equivalent S(3)Cu3Ge tetrahedra, corners with four equivalent S(1)Cu2Ge2 tetrahedra, and corners with five equivalent S(2)Cu3Ge tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.449
_cell_length_b   11.867
_cell_length_c   6.505
_cell_angle_alpha   79.495
_cell_angle_beta   69.592
_cell_angle_gamma   30.913
_symmetry_Int_Tables_number   1
_cell_volume   448.858
_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  0.587  0.248  0.242  1.0
  Cu  Cu1  1  0.921  0.579  0.921  1.0
  Cu  Cu2  1  0.242  0.924  0.587  1.0
  Cu  Cu3  1  0.002  0.663  0.326  1.0
  Cu  Cu4  1  0.326  0.008  0.002  1.0
  Cu  Cu5  1  0.671  0.329  0.671  1.0
  Cu  Cu6  1  0.416  0.084  0.416  1.0
  Cu  Cu7  1  0.166  0.834  0.166  1.0
  Ge  Ge8  1  0.762  0.401  0.071  1.0
  Ge  Ge9  1  0.071  0.766  0.762  1.0
  Ge  Ge10  1  0.484  0.179  0.849  1.0
  Ge  Ge11  1  0.849  0.488  0.484  1.0
  S  S12  1  0.705  0.630  0.873  1.0
  S  S13  1  0.044  0.953  0.541  1.0
  S  S14  1  0.377  0.290  0.211  1.0
  S  S15  1  0.211  0.122  0.377  1.0
  S  S16  1  0.541  0.462  0.044  1.0
  S  S17  1  0.873  0.791  0.705  1.0
  S  S18  1  0.297  0.206  0.788  1.0
  S  S19  1  0.620  0.545  0.459  1.0
  S  S20  1  0.960  0.873  0.128  1.0
  S  S21  1  0.459  0.377  0.620  1.0
  S  S22  1  0.788  0.709  0.297  1.0
  S  S23  1  0.128  0.039  0.960  1.0
[/CIF]
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The material structure described by Cu2GeS3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, and corners with five equivalent Ge(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with six equivalent Ge(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Ge(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. Ge(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form GeS4 tetrahedra that share corners with two equivalent Cu(3)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and corners with five equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), and two equivalent Ge(1) atoms to form SCu2Ge2 tetrahedra that share corners with three equivalent S(1)Cu2Ge2 tetrahedra, corners with four equivalent S(3)Cu3Ge tetrahedra, and corners with five equivalent S(2)Cu3Ge tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Ge(1) atom to form SCu3Ge tetrahedra that share corners with two equivalent S(2)Cu3Ge tetrahedra, corners with five equivalent S(1)Cu2Ge2 tetrahedra, and corners with five equivalent S(3)Cu3Ge tetrahedra. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(1), and one Ge(1) atom to form SCu3Ge tetrahedra that share corners with three equivalent S(3)Cu3Ge tetrahedra, corners with four equivalent S(1)Cu2Ge2 tetrahedra, and corners with five equivalent S(2)Cu3Ge tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.449
_cell_length_b   11.867
_cell_length_c   6.505
_cell_angle_alpha   79.495
_cell_angle_beta   69.592
_cell_angle_gamma   30.913
_symmetry_Int_Tables_number   1
_cell_volume   448.858
_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  0.587  0.248  0.242  1.0
  Cu  Cu1  1  0.921  0.579  0.921  1.0
  Cu  Cu2  1  0.242  0.924  0.587  1.0
  Cu  Cu3  1  0.002  0.663  0.326  1.0
  Cu  Cu4  1  0.326  0.008  0.002  1.0
  Cu  Cu5  1  0.671  0.329  0.671  1.0
  Cu  Cu6  1  0.416  0.084  0.416  1.0
  Cu  Cu7  1  0.166  0.834  0.166  1.0
  Ge  Ge8  1  0.762  0.401  0.071  1.0
  Ge  Ge9  1  0.071  0.766  0.762  1.0
  Ge  Ge10  1  0.484  0.179  0.849  1.0
  Ge  Ge11  1  0.849  0.488  0.484  1.0
  S  S12  1  0.705  0.630  0.873  1.0
  S  S13  1  0.044  0.953  0.541  1.0
  S  S14  1  0.377  0.290  0.211  1.0
  S  S15  1  0.211  0.122  0.377  1.0
  S  S16  1  0.541  0.462  0.044  1.0
  S  S17  1  0.873  0.791  0.705  1.0
  S  S18  1  0.297  0.206  0.788  1.0
  S  S19  1  0.620  0.545  0.459  1.0
  S  S20  1  0.960  0.873  0.128  1.0
  S  S21  1  0.459  0.377  0.620  1.0
  S  S22  1  0.788  0.709  0.297  1.0
  S  S23  1  0.128  0.039  0.960  1.0
[/CIF]
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