The compound described by K4MgNb2(CuS4)2 crystallizes in the monoclinic C2 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(4) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(4), and four equivalent S(3) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(4), and four equivalent S(1) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent S(1), and four equivalent S(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent K(4), two equivalent S(2), and two equivalent S(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form NbS4 tetrahedra that share edges with two equivalent Cu(1)S4 tetrahedra. In the second Nb site, Nb(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form NbS4 tetrahedra that share edges with two equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent Nb(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent Nb(2)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(3), one Nb(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to one K(2), one K(3), two equivalent K(4), one Mg(1), one Nb(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to two equivalent K(2), one Mg(1), one Nb(2), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(1), one Nb(2), and one Cu(2) atom. is represented by the CIF file [CIF]
data_K4MgNb2(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   7.349
_cell_length_c   12.247
_cell_angle_alpha   84.396
_cell_angle_beta   76.615
_cell_angle_gamma   65.088
_symmetry_Int_Tables_number   1
_cell_volume   450.091
_cell_formula_units_Z   1
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
  K  K0  1  0.951  0.750  0.098  1.0
  K  K1  1  0.307  0.750  0.387  1.0
  K  K2  1  0.051  0.250  0.900  1.0
  K  K3  1  0.674  0.250  0.653  1.0
  Mg  Mg4  1  0.251  0.250  0.498  1.0
  Nb  Nb5  1  0.127  0.750  0.746  1.0
  Nb  Nb6  1  0.879  0.250  0.242  1.0
  Cu  Cu7  1  0.625  0.750  0.751  1.0
  Cu  Cu8  1  0.379  0.250  0.242  1.0
  S  S9  1  0.720  0.947  0.857  1.0
  S  S10  1  0.059  0.539  0.632  1.0
  S  S11  1  0.670  0.066  0.368  1.0
  S  S12  1  0.574  0.453  0.137  1.0
  S  S13  1  0.288  0.047  0.137  1.0
  S  S14  1  0.962  0.434  0.368  1.0
  S  S15  1  0.310  0.961  0.632  1.0
  S  S16  1  0.424  0.552  0.856  1.0
[/CIF]
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The compound described by K4MgNb2(CuS4)2 crystallizes in the monoclinic C2 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(4) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(4), and four equivalent S(3) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(4), and four equivalent S(1) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent S(1), and four equivalent S(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent K(4), two equivalent S(2), and two equivalent S(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form NbS4 tetrahedra that share edges with two equivalent Cu(1)S4 tetrahedra. In the second Nb site, Nb(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form NbS4 tetrahedra that share edges with two equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent Nb(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share edges with two equivalent Nb(2)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(3), one Nb(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to one K(2), one K(3), two equivalent K(4), one Mg(1), one Nb(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to two equivalent K(2), one Mg(1), one Nb(2), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(1), one Nb(2), and one Cu(2) atom. is represented by the CIF file [CIF]
data_K4MgNb2(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   7.349
_cell_length_c   12.247
_cell_angle_alpha   84.396
_cell_angle_beta   76.615
_cell_angle_gamma   65.088
_symmetry_Int_Tables_number   1
_cell_volume   450.091
_cell_formula_units_Z   1
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
  K  K0  1  0.951  0.750  0.098  1.0
  K  K1  1  0.307  0.750  0.387  1.0
  K  K2  1  0.051  0.250  0.900  1.0
  K  K3  1  0.674  0.250  0.653  1.0
  Mg  Mg4  1  0.251  0.250  0.498  1.0
  Nb  Nb5  1  0.127  0.750  0.746  1.0
  Nb  Nb6  1  0.879  0.250  0.242  1.0
  Cu  Cu7  1  0.625  0.750  0.751  1.0
  Cu  Cu8  1  0.379  0.250  0.242  1.0
  S  S9  1  0.720  0.947  0.857  1.0
  S  S10  1  0.059  0.539  0.632  1.0
  S  S11  1  0.670  0.066  0.368  1.0
  S  S12  1  0.574  0.453  0.137  1.0
  S  S13  1  0.288  0.047  0.137  1.0
  S  S14  1  0.962  0.434  0.368  1.0
  S  S15  1  0.310  0.961  0.632  1.0
  S  S16  1  0.424  0.552  0.856  1.0
[/CIF]
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