The material structure described by Na2MgNb2(CuS2)4 crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(4) atom. Mg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form distorted MgS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Nb(1)S4 tetrahedra, edges with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Cu(3)S4 tetrahedra. Nb(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted NbS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra,  an edgeedge with one Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and edges with two equivalent Cu(3)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, edges with two equivalent Mg(1)S4 tetrahedra, and 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 corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and edges with two equivalent Nb(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Mg(1)S4 tetrahedra, and edges with two equivalent Nb(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Nb(1), and one Cu(3) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Na(1), one Mg(1), one Nb(1), one Cu(1), and one Cu(3) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), one Nb(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Nb(1), one Cu(2), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2MgNb2(CuS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   7.718
_cell_length_c   9.750
_cell_angle_alpha   90.593
_cell_angle_beta   106.963
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.416
_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
  Na  Na0  1  0.655  0.743  0.658  1.0
  Na  Na1  1  0.997  0.257  0.342  1.0
  Mg  Mg2  1  0.274  0.000  0.000  1.0
  Nb  Nb3  1  0.891  0.749  0.223  1.0
  Nb  Nb4  1  0.668  0.251  0.777  1.0
  Cu  Cu5  1  0.772  0.000  0.000  1.0
  Cu  Cu6  1  0.743  0.500  0.000  1.0
  Cu  Cu7  1  0.388  0.737  0.220  1.0
  Cu  Cu8  1  0.168  0.263  0.780  1.0
  S  S9  1  0.240  0.749  0.415  1.0
  S  S10  1  0.825  0.251  0.585  1.0
  S  S11  1  0.629  0.998  0.212  1.0
  S  S12  1  0.417  0.002  0.788  1.0
  S  S13  1  0.011  0.256  0.995  1.0
  S  S14  1  0.015  0.744  0.005  1.0
  S  S15  1  0.426  0.494  0.790  1.0
  S  S16  1  0.637  0.506  0.210  1.0
[/CIF]
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The material structure described by Na2MgNb2(CuS2)4 crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(4) atom. Mg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form distorted MgS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Nb(1)S4 tetrahedra, edges with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Cu(3)S4 tetrahedra. Nb(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted NbS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra,  an edgeedge with one Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and edges with two equivalent Cu(3)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, edges with two equivalent Mg(1)S4 tetrahedra, and 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 corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and edges with two equivalent Nb(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Mg(1)S4 tetrahedra, and edges with two equivalent Nb(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Nb(1), and one Cu(3) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Na(1), one Mg(1), one Nb(1), one Cu(1), and one Cu(3) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), one Nb(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Nb(1), one Cu(2), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2MgNb2(CuS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   7.718
_cell_length_c   9.750
_cell_angle_alpha   90.593
_cell_angle_beta   106.963
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.416
_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
  Na  Na0  1  0.655  0.743  0.658  1.0
  Na  Na1  1  0.997  0.257  0.342  1.0
  Mg  Mg2  1  0.274  0.000  0.000  1.0
  Nb  Nb3  1  0.891  0.749  0.223  1.0
  Nb  Nb4  1  0.668  0.251  0.777  1.0
  Cu  Cu5  1  0.772  0.000  0.000  1.0
  Cu  Cu6  1  0.743  0.500  0.000  1.0
  Cu  Cu7  1  0.388  0.737  0.220  1.0
  Cu  Cu8  1  0.168  0.263  0.780  1.0
  S  S9  1  0.240  0.749  0.415  1.0
  S  S10  1  0.825  0.251  0.585  1.0
  S  S11  1  0.629  0.998  0.212  1.0
  S  S12  1  0.417  0.002  0.788  1.0
  S  S13  1  0.011  0.256  0.995  1.0
  S  S14  1  0.015  0.744  0.005  1.0
  S  S15  1  0.426  0.494  0.790  1.0
  S  S16  1  0.637  0.506  0.210  1.0
[/CIF]
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