The crystal structure described by MgNb2(SCl)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one Cl(3), and one Cl(4) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), and one S(4) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), and one S(3) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), one S(2), and one S(4) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), one S(1), and one S(3) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to one Nb(1) and one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Nb(1) and one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the fourth Cl site, Cl(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_MgNb2(SCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   6.573
_cell_length_c   6.708
_cell_angle_alpha   80.074
_cell_angle_beta   68.349
_cell_angle_gamma   62.347
_symmetry_Int_Tables_number   1
_cell_volume   221.911
_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
  Mg  Mg0  1  0.393  0.219  0.503  1.0
  Nb  Nb1  1  0.876  0.248  1.000  1.0
  Nb  Nb2  1  0.116  0.767  0.999  1.0
  S  S3  1  0.888  0.008  0.323  1.0
  S  S4  1  0.105  0.009  0.677  1.0
  S  S5  1  0.391  0.006  0.891  1.0
  S  S6  1  0.604  0.006  0.109  1.0
  Cl  Cl7  1  0.989  0.451  0.228  1.0
  Cl  Cl8  1  0.560  0.451  0.771  1.0
  Cl  Cl9  1  0.012  0.559  0.754  1.0
  Cl  Cl10  1  0.430  0.557  0.245  1.0
[/CIF]
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The crystal structure described by MgNb2(SCl)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one Cl(3), and one Cl(4) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), and one S(4) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), and one S(3) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), one S(2), and one S(4) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), one S(1), and one S(3) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to one Nb(1) and one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Nb(1) and one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the fourth Cl site, Cl(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_MgNb2(SCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   6.573
_cell_length_c   6.708
_cell_angle_alpha   80.074
_cell_angle_beta   68.349
_cell_angle_gamma   62.347
_symmetry_Int_Tables_number   1
_cell_volume   221.911
_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
  Mg  Mg0  1  0.393  0.219  0.503  1.0
  Nb  Nb1  1  0.876  0.248  1.000  1.0
  Nb  Nb2  1  0.116  0.767  0.999  1.0
  S  S3  1  0.888  0.008  0.323  1.0
  S  S4  1  0.105  0.009  0.677  1.0
  S  S5  1  0.391  0.006  0.891  1.0
  S  S6  1  0.604  0.006  0.109  1.0
  Cl  Cl7  1  0.989  0.451  0.228  1.0
  Cl  Cl8  1  0.560  0.451  0.771  1.0
  Cl  Cl9  1  0.012  0.559  0.754  1.0
  Cl  Cl10  1  0.430  0.557  0.245  1.0
[/CIF]
.