The material structure described by MgNb2(SCl)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent Cl(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent Cl(1), and two equivalent Cl(2) atoms. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one S(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_MgNb2(SCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.996
_cell_length_b   6.660
_cell_length_c   7.773
_cell_angle_alpha   75.969
_cell_angle_beta   57.409
_cell_angle_gamma   63.250
_symmetry_Int_Tables_number   1
_cell_volume   233.544
_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  0.922  0.156  0.500  1.0
  Nb  Nb1  1  0.878  0.244  0.000  1.0
  Nb  Nb2  1  0.115  0.770  0.000  1.0
  S  S3  1  0.810  0.007  0.307  1.0
  S  S4  1  0.183  0.007  0.693  1.0
  S  S5  1  0.429  0.009  0.894  1.0
  S  S6  1  0.562  0.009  0.106  1.0
  Cl  Cl7  1  0.911  0.451  0.234  1.0
  Cl  Cl8  1  0.638  0.451  0.766  1.0
  Cl  Cl9  1  0.064  0.562  0.790  1.0
  Cl  Cl10  1  0.374  0.562  0.210  1.0
[/CIF]
.
The material structure described by MgNb2(SCl)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent Cl(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent Cl(1), and two equivalent Cl(2) atoms. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one S(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_MgNb2(SCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.996
_cell_length_b   6.660
_cell_length_c   7.773
_cell_angle_alpha   75.969
_cell_angle_beta   57.409
_cell_angle_gamma   63.250
_symmetry_Int_Tables_number   1
_cell_volume   233.544
_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  0.922  0.156  0.500  1.0
  Nb  Nb1  1  0.878  0.244  0.000  1.0
  Nb  Nb2  1  0.115  0.770  0.000  1.0
  S  S3  1  0.810  0.007  0.307  1.0
  S  S4  1  0.183  0.007  0.693  1.0
  S  S5  1  0.429  0.009  0.894  1.0
  S  S6  1  0.562  0.009  0.106  1.0
  Cl  Cl7  1  0.911  0.451  0.234  1.0
  Cl  Cl8  1  0.638  0.451  0.766  1.0
  Cl  Cl9  1  0.064  0.562  0.790  1.0
  Cl  Cl10  1  0.374  0.562  0.210  1.0
[/CIF]
.