The material described by FeCd4S5 is Enargite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(7), and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(6)S4 tetrahedra, and corners with four equivalent Cd(2)S4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(2), one S(8), and two equivalent S(3) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(7)S4 tetrahedra, and corners with four equivalent Cd(3)S4 tetrahedra. There are eight inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(1), one S(7), and two equivalent S(6) atoms to form CdS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(5)S4 tetrahedra, and corners with four equivalent Cd(6)S4 tetrahedra. In the second Cd site, Cd(2) is bonded to one S(2), one S(8), and two equivalent S(7) atoms to form CdS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(3)S4 tetrahedra, and corners with four equivalent Fe(1)S4 tetrahedra. In the third Cd site, Cd(3) is bonded to one S(3), one S(9), and two equivalent S(8) atoms to form CdS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(3)S4 tetrahedra, corners with two equivalent Cd(4)S4 tetrahedra, corners with two equivalent Cd(7)S4 tetrahedra, and corners with four equivalent Fe(2)S4 tetrahedra. In the fourth Cd site, Cd(4) is bonded to one S(10), one S(4), and two equivalent S(9) atoms to form corner-sharing CdS4 tetrahedra. In the fifth Cd site, Cd(5) is bonded to one S(5), one S(6), and two equivalent S(10) atoms to form corner-sharing CdS4 tetrahedra. In the sixth Cd site, Cd(6) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form CdS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Cd(5)S4 tetrahedra, corners with two equivalent Cd(6)S4 tetrahedra, corners with two equivalent Cd(8)S4 tetrahedra, and corners with four equivalent Cd(1)S4 tetrahedra. In the seventh Cd site, Cd(7) is bonded to one S(3), one S(9), and two equivalent S(4) atoms to form CdS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Cd(3)S4 tetrahedra, corners with two equivalent Cd(7)S4 tetrahedra, corners with two equivalent Cd(8)S4 tetrahedra, and corners with four equivalent Cd(4)S4 tetrahedra. In the eighth Cd site, Cd(8) is bonded to one S(10), one S(4), and two equivalent S(5) atoms to form corner-sharing CdS4 tetrahedra. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Cd(1), and two equivalent Cd(6) atoms to form SCd3Fe tetrahedra that share corners with two equivalent S(1)Cd3Fe tetrahedra, corners with two equivalent S(7)Cd3Fe tetrahedra, corners with two equivalent S(5)Cd4 tetrahedra, corners with two equivalent S(2)CdFe3 tetrahedra, and corners with four equivalent S(6)Cd4 tetrahedra. In the second S site, S(2) is bonded to one Fe(2), two equivalent Fe(1), and one Cd(2) atom to form SCdFe3 tetrahedra that share corners with two equivalent S(3)Cd2Fe2 tetrahedra, corners with two equivalent S(1)Cd3Fe tetrahedra, corners with two equivalent S(8)Cd3Fe tetrahedra, corners with two equivalent S(2)CdFe3 tetrahedra, and corners with four equivalent S(7)Cd3Fe tetrahedra. In the third S site, S(3) is bonded to two equivalent Fe(2), one Cd(3), and one Cd(7) atom to form SCd2Fe2 tetrahedra that share corners with two equivalent S(3)Cd2Fe2 tetrahedra, corners with two equivalent S(4)Cd4 tetrahedra, corners with two equivalent S(9)Cd4 tetrahedra, corners with two equivalent S(2)CdFe3 tetrahedra, and corners with four equivalent S(8)Cd3Fe tetrahedra. In the fourth S site, S(4) is bonded to one Cd(4), one Cd(8), and two equivalent Cd(7) atoms to form SCd4 tetrahedra that share corners with two equivalent S(3)Cd2Fe2 tetrahedra, corners with two equivalent S(10)Cd4 tetrahedra, corners with two equivalent S(4)Cd4 tetrahedra, corners with two equivalent S(5)Cd4 tetrahedra, and corners with four equivalent S(9)Cd4 tetrahedra. In the fifth S site, S(5) is bonded to one Cd(5), one Cd(6), and two equivalent Cd(8) atoms to form SCd4 tetrahedra that share corners with two equivalent S(1)Cd3Fe tetrahedra, corners with two equivalent S(4)Cd4 tetrahedra, corners with two equivalent S(5)Cd4 tetrahedra, corners with two equivalent S(6)Cd4 tetrahedra, and corners with four equivalent S(10)Cd4 tetrahedra. In the sixth S site, S(6) is bonded to one Cd(5), one Cd(6), and two equivalent Cd(1) atoms to form SCd4 tetrahedra that share corners with two equivalent S(7)Cd3Fe tetrahedra, corners with two equivalent S(10)Cd4 tetrahedra, corners with two equivalent S(5)Cd4 tetrahedra, corners with two equivalent S(6)Cd4 tetrahedra, and corners with four equivalent S(1)Cd3Fe tetrahedra. In the seventh S site, S(7) is bonded to one Fe(1), one Cd(1), and two equivalent Cd(2) atoms to form SCd3Fe tetrahedra that share corners with two equivalent S(1)Cd3Fe tetrahedra, corners with two equivalent S(7)Cd3Fe tetrahedra, corners with two equivalent S(8)Cd3Fe tetrahedra, corners with two equivalent S(6)Cd4 tetrahedra, and corners with four equivalent S(2)CdFe3 tetrahedra. In the eighth S site, S(8) is bonded to one Fe(2), one Cd(2), and two equivalent Cd(3) atoms to form SCd3Fe tetrahedra that share corners with two equivalent S(7)Cd3Fe tetrahedra, corners with two equivalent S(8)Cd3Fe tetrahedra, corners with two equivalent S(9)Cd4 tetrahedra, corners with two equivalent S(2)CdFe3 tetrahedra, and corners with four equivalent S(3)Cd2Fe2 tetrahedra. In the ninth S site, S(9) is bonded to one Cd(3), one Cd(7), and two equivalent Cd(4) atoms to form SCd4 tetrahedra that share corners with two equivalent S(3)Cd2Fe2 tetrahedra, corners with two equivalent S(8)Cd3Fe tetrahedra, corners with two equivalent S(10)Cd4 tetrahedra, corners with two equivalent S(9)Cd4 tetrahedra, and corners with four equivalent S(4)Cd4 tetrahedra. In the tenth S site, S(10) is bonded to one Cd(4), one Cd(8), and two equivalent Cd(5) atoms to form corner-sharing SCd4 tetrahedra. is represented by the CIF card [CIF]
data_Cd4FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.947
_cell_length_b   17.947
_cell_length_c   6.795
_cell_angle_alpha   89.277
_cell_angle_beta   89.277
_cell_angle_gamma   13.268
_symmetry_Int_Tables_number   1
_cell_volume   502.227
_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
  Cd  Cd0  1  0.930  0.930  0.498  1.0
  Cd  Cd1  1  0.332  0.332  0.494  1.0
  Cd  Cd2  1  0.735  0.735  0.495  1.0
  Cd  Cd3  1  0.133  0.133  0.501  1.0
  Cd  Cd4  1  0.532  0.532  0.500  1.0
  Cd  Cd5  1  0.462  0.462  0.003  1.0
  Cd  Cd6  1  0.670  0.670  0.002  1.0
  Cd  Cd7  1  0.066  0.066  0.001  1.0
  Fe  Fe8  1  0.861  0.861  0.997  1.0
  Fe  Fe9  1  0.269  0.269  0.003  1.0
  S  S10  1  0.924  0.924  0.118  1.0
  S  S11  1  0.332  0.332  0.109  1.0
  S  S12  1  0.740  0.740  0.110  1.0
  S  S13  1  0.134  0.134  0.122  1.0
  S  S14  1  0.530  0.530  0.123  1.0
  S  S15  1  0.464  0.464  0.623  1.0
  S  S16  1  0.864  0.864  0.650  1.0
  S  S17  1  0.266  0.266  0.652  1.0
  S  S18  1  0.667  0.667  0.623  1.0
  S  S19  1  0.065  0.065  0.624  1.0
[/CIF]
.
The material described by FeCd4S5 is Enargite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(7), and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(6)S4 tetrahedra, and corners with four equivalent Cd(2)S4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(2), one S(8), and two equivalent S(3) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(7)S4 tetrahedra, and corners with four equivalent Cd(3)S4 tetrahedra. There are eight inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(1), one S(7), and two equivalent S(6) atoms to form CdS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(5)S4 tetrahedra, and corners with four equivalent Cd(6)S4 tetrahedra. In the second Cd site, Cd(2) is bonded to one S(2), one S(8), and two equivalent S(7) atoms to form CdS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Cd(1)S4 tetrahedra, corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(3)S4 tetrahedra, and corners with four equivalent Fe(1)S4 tetrahedra. In the third Cd site, Cd(3) is bonded to one S(3), one S(9), and two equivalent S(8) atoms to form CdS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(3)S4 tetrahedra, corners with two equivalent Cd(4)S4 tetrahedra, corners with two equivalent Cd(7)S4 tetrahedra, and corners with four equivalent Fe(2)S4 tetrahedra. In the fourth Cd site, Cd(4) is bonded to one S(10), one S(4), and two equivalent S(9) atoms to form corner-sharing CdS4 tetrahedra. In the fifth Cd site, Cd(5) is bonded to one S(5), one S(6), and two equivalent S(10) atoms to form corner-sharing CdS4 tetrahedra. In the sixth Cd site, Cd(6) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form CdS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with two equivalent Cd(5)S4 tetrahedra, corners with two equivalent Cd(6)S4 tetrahedra, corners with two equivalent Cd(8)S4 tetrahedra, and corners with four equivalent Cd(1)S4 tetrahedra. In the seventh Cd site, Cd(7) is bonded to one S(3), one S(9), and two equivalent S(4) atoms to form CdS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Cd(3)S4 tetrahedra, corners with two equivalent Cd(7)S4 tetrahedra, corners with two equivalent Cd(8)S4 tetrahedra, and corners with four equivalent Cd(4)S4 tetrahedra. In the eighth Cd site, Cd(8) is bonded to one S(10), one S(4), and two equivalent S(5) atoms to form corner-sharing CdS4 tetrahedra. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Cd(1), and two equivalent Cd(6) atoms to form SCd3Fe tetrahedra that share corners with two equivalent S(1)Cd3Fe tetrahedra, corners with two equivalent S(7)Cd3Fe tetrahedra, corners with two equivalent S(5)Cd4 tetrahedra, corners with two equivalent S(2)CdFe3 tetrahedra, and corners with four equivalent S(6)Cd4 tetrahedra. In the second S site, S(2) is bonded to one Fe(2), two equivalent Fe(1), and one Cd(2) atom to form SCdFe3 tetrahedra that share corners with two equivalent S(3)Cd2Fe2 tetrahedra, corners with two equivalent S(1)Cd3Fe tetrahedra, corners with two equivalent S(8)Cd3Fe tetrahedra, corners with two equivalent S(2)CdFe3 tetrahedra, and corners with four equivalent S(7)Cd3Fe tetrahedra. In the third S site, S(3) is bonded to two equivalent Fe(2), one Cd(3), and one Cd(7) atom to form SCd2Fe2 tetrahedra that share corners with two equivalent S(3)Cd2Fe2 tetrahedra, corners with two equivalent S(4)Cd4 tetrahedra, corners with two equivalent S(9)Cd4 tetrahedra, corners with two equivalent S(2)CdFe3 tetrahedra, and corners with four equivalent S(8)Cd3Fe tetrahedra. In the fourth S site, S(4) is bonded to one Cd(4), one Cd(8), and two equivalent Cd(7) atoms to form SCd4 tetrahedra that share corners with two equivalent S(3)Cd2Fe2 tetrahedra, corners with two equivalent S(10)Cd4 tetrahedra, corners with two equivalent S(4)Cd4 tetrahedra, corners with two equivalent S(5)Cd4 tetrahedra, and corners with four equivalent S(9)Cd4 tetrahedra. In the fifth S site, S(5) is bonded to one Cd(5), one Cd(6), and two equivalent Cd(8) atoms to form SCd4 tetrahedra that share corners with two equivalent S(1)Cd3Fe tetrahedra, corners with two equivalent S(4)Cd4 tetrahedra, corners with two equivalent S(5)Cd4 tetrahedra, corners with two equivalent S(6)Cd4 tetrahedra, and corners with four equivalent S(10)Cd4 tetrahedra. In the sixth S site, S(6) is bonded to one Cd(5), one Cd(6), and two equivalent Cd(1) atoms to form SCd4 tetrahedra that share corners with two equivalent S(7)Cd3Fe tetrahedra, corners with two equivalent S(10)Cd4 tetrahedra, corners with two equivalent S(5)Cd4 tetrahedra, corners with two equivalent S(6)Cd4 tetrahedra, and corners with four equivalent S(1)Cd3Fe tetrahedra. In the seventh S site, S(7) is bonded to one Fe(1), one Cd(1), and two equivalent Cd(2) atoms to form SCd3Fe tetrahedra that share corners with two equivalent S(1)Cd3Fe tetrahedra, corners with two equivalent S(7)Cd3Fe tetrahedra, corners with two equivalent S(8)Cd3Fe tetrahedra, corners with two equivalent S(6)Cd4 tetrahedra, and corners with four equivalent S(2)CdFe3 tetrahedra. In the eighth S site, S(8) is bonded to one Fe(2), one Cd(2), and two equivalent Cd(3) atoms to form SCd3Fe tetrahedra that share corners with two equivalent S(7)Cd3Fe tetrahedra, corners with two equivalent S(8)Cd3Fe tetrahedra, corners with two equivalent S(9)Cd4 tetrahedra, corners with two equivalent S(2)CdFe3 tetrahedra, and corners with four equivalent S(3)Cd2Fe2 tetrahedra. In the ninth S site, S(9) is bonded to one Cd(3), one Cd(7), and two equivalent Cd(4) atoms to form SCd4 tetrahedra that share corners with two equivalent S(3)Cd2Fe2 tetrahedra, corners with two equivalent S(8)Cd3Fe tetrahedra, corners with two equivalent S(10)Cd4 tetrahedra, corners with two equivalent S(9)Cd4 tetrahedra, and corners with four equivalent S(4)Cd4 tetrahedra. In the tenth S site, S(10) is bonded to one Cd(4), one Cd(8), and two equivalent Cd(5) atoms to form corner-sharing SCd4 tetrahedra. is represented by the CIF card [CIF]
data_Cd4FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.947
_cell_length_b   17.947
_cell_length_c   6.795
_cell_angle_alpha   89.277
_cell_angle_beta   89.277
_cell_angle_gamma   13.268
_symmetry_Int_Tables_number   1
_cell_volume   502.227
_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
  Cd  Cd0  1  0.930  0.930  0.498  1.0
  Cd  Cd1  1  0.332  0.332  0.494  1.0
  Cd  Cd2  1  0.735  0.735  0.495  1.0
  Cd  Cd3  1  0.133  0.133  0.501  1.0
  Cd  Cd4  1  0.532  0.532  0.500  1.0
  Cd  Cd5  1  0.462  0.462  0.003  1.0
  Cd  Cd6  1  0.670  0.670  0.002  1.0
  Cd  Cd7  1  0.066  0.066  0.001  1.0
  Fe  Fe8  1  0.861  0.861  0.997  1.0
  Fe  Fe9  1  0.269  0.269  0.003  1.0
  S  S10  1  0.924  0.924  0.118  1.0
  S  S11  1  0.332  0.332  0.109  1.0
  S  S12  1  0.740  0.740  0.110  1.0
  S  S13  1  0.134  0.134  0.122  1.0
  S  S14  1  0.530  0.530  0.123  1.0
  S  S15  1  0.464  0.464  0.623  1.0
  S  S16  1  0.864  0.864  0.650  1.0
  S  S17  1  0.266  0.266  0.652  1.0
  S  S18  1  0.667  0.667  0.623  1.0
  S  S19  1  0.065  0.065  0.624  1.0
[/CIF]
.