The material structure described by K4MgNb2(CuS4)2 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(1), one S(8), two equivalent S(4), and two equivalent S(5) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one S(3), one S(4), one S(5), and two equivalent S(6) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to one S(2), one S(4), one S(5), one S(7), two equivalent S(1), and two equivalent S(8) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to one Mg(1), one S(1), one S(3), one S(8), two equivalent S(2), and two equivalent S(7) atoms. Mg(1) is bonded in a 3-coordinate geometry to one K(4), one S(2), one S(6), and one S(7) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted tetrahedral geometry to one S(1), one S(2), one S(7), and one S(8) atom. In the second Nb site, Nb(2) is bonded to one S(3), one S(4), one S(5), and one S(6) atom 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 in a 4-coordinate geometry to one S(1), one S(2), one S(7), and one S(8) atom. In the second Cu site, Cu(2) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form distorted CuS4 tetrahedra that share edges with two equivalent Nb(2)S4 tetrahedra. There are eight 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 6-coordinate geometry to 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 4-coordinate geometry to one K(2), one K(4), 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. In the fifth S site, S(5) 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. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent K(2), one Mg(1), one Nb(2), and one Cu(2) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one K(3), two equivalent K(4), one Mg(1), one Nb(1), and one Cu(1) atom. In the eighth S site, S(8) 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_K4MgNb2(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.579
_cell_length_b   7.570
_cell_length_c   12.262
_cell_angle_alpha   86.187
_cell_angle_beta   74.949
_cell_angle_gamma   66.242
_symmetry_Int_Tables_number   1
_cell_volume   457.282
_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  0.924  0.765  0.081  1.0
  K  K1  1  0.262  0.759  0.347  1.0
  K  K2  1  0.059  0.232  0.894  1.0
  K  K3  1  0.707  0.190  0.621  1.0
  Mg  Mg4  1  0.659  0.654  0.553  1.0
  Nb  Nb5  1  0.169  0.705  0.740  1.0
  Nb  Nb6  1  0.848  0.265  0.252  1.0
  Cu  Cu7  1  0.633  0.737  0.775  1.0
  Cu  Cu8  1  0.354  0.257  0.249  1.0
  S  S9  1  0.760  0.948  0.847  1.0
  S  S10  1  0.042  0.513  0.643  1.0
  S  S11  1  0.645  0.078  0.363  1.0
  S  S12  1  0.567  0.444  0.140  1.0
  S  S13  1  0.262  0.059  0.141  1.0
  S  S14  1  0.909  0.479  0.363  1.0
  S  S15  1  0.341  0.952  0.663  1.0
  S  S16  1  0.420  0.530  0.861  1.0
[/CIF]
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The material structure described by K4MgNb2(CuS4)2 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(1), one S(8), two equivalent S(4), and two equivalent S(5) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one S(3), one S(4), one S(5), and two equivalent S(6) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to one S(2), one S(4), one S(5), one S(7), two equivalent S(1), and two equivalent S(8) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to one Mg(1), one S(1), one S(3), one S(8), two equivalent S(2), and two equivalent S(7) atoms. Mg(1) is bonded in a 3-coordinate geometry to one K(4), one S(2), one S(6), and one S(7) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted tetrahedral geometry to one S(1), one S(2), one S(7), and one S(8) atom. In the second Nb site, Nb(2) is bonded to one S(3), one S(4), one S(5), and one S(6) atom 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 in a 4-coordinate geometry to one S(1), one S(2), one S(7), and one S(8) atom. In the second Cu site, Cu(2) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form distorted CuS4 tetrahedra that share edges with two equivalent Nb(2)S4 tetrahedra. There are eight 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 6-coordinate geometry to 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 4-coordinate geometry to one K(2), one K(4), 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. In the fifth S site, S(5) 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. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent K(2), one Mg(1), one Nb(2), and one Cu(2) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one K(3), two equivalent K(4), one Mg(1), one Nb(1), and one Cu(1) atom. In the eighth S site, S(8) 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_K4MgNb2(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.579
_cell_length_b   7.570
_cell_length_c   12.262
_cell_angle_alpha   86.187
_cell_angle_beta   74.949
_cell_angle_gamma   66.242
_symmetry_Int_Tables_number   1
_cell_volume   457.282
_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  0.924  0.765  0.081  1.0
  K  K1  1  0.262  0.759  0.347  1.0
  K  K2  1  0.059  0.232  0.894  1.0
  K  K3  1  0.707  0.190  0.621  1.0
  Mg  Mg4  1  0.659  0.654  0.553  1.0
  Nb  Nb5  1  0.169  0.705  0.740  1.0
  Nb  Nb6  1  0.848  0.265  0.252  1.0
  Cu  Cu7  1  0.633  0.737  0.775  1.0
  Cu  Cu8  1  0.354  0.257  0.249  1.0
  S  S9  1  0.760  0.948  0.847  1.0
  S  S10  1  0.042  0.513  0.643  1.0
  S  S11  1  0.645  0.078  0.363  1.0
  S  S12  1  0.567  0.444  0.140  1.0
  S  S13  1  0.262  0.059  0.141  1.0
  S  S14  1  0.909  0.479  0.363  1.0
  S  S15  1  0.341  0.952  0.663  1.0
  S  S16  1  0.420  0.530  0.861  1.0
[/CIF]
.