The compound described by MgNb2(SBr)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 Br(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 Br(1), and two equivalent Br(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 Br(1), and two equivalent Br(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 Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the second Br site, Br(2) is bonded in a water-like geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_MgNb2(SBr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.893
_cell_length_b   6.893
_cell_length_c   7.917
_cell_angle_alpha   103.778
_cell_angle_beta   103.778
_cell_angle_gamma   126.912
_symmetry_Int_Tables_number   1
_cell_volume   254.533
_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  0.944  0.056  0.500  1.0
  Nb  Nb1  1  0.880  0.120  0.000  1.0
  Nb  Nb2  1  0.109  0.891  0.000  1.0
  S  S3  1  0.183  0.193  0.301  1.0
  S  S4  1  0.807  0.817  0.699  1.0
  S  S5  1  0.567  0.579  0.898  1.0
  S  S6  1  0.421  0.433  0.102  1.0
  Br  Br7  1  0.926  0.368  0.766  1.0
  Br  Br8  1  0.369  0.947  0.778  1.0
  Br  Br9  1  0.053  0.631  0.222  1.0
  Br  Br10  1  0.632  0.074  0.234  1.0
[/CIF]
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The compound described by MgNb2(SBr)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 Br(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 Br(1), and two equivalent Br(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 Br(1), and two equivalent Br(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 Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the second Br site, Br(2) is bonded in a water-like geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_MgNb2(SBr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.893
_cell_length_b   6.893
_cell_length_c   7.917
_cell_angle_alpha   103.778
_cell_angle_beta   103.778
_cell_angle_gamma   126.912
_symmetry_Int_Tables_number   1
_cell_volume   254.533
_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  0.944  0.056  0.500  1.0
  Nb  Nb1  1  0.880  0.120  0.000  1.0
  Nb  Nb2  1  0.109  0.891  0.000  1.0
  S  S3  1  0.183  0.193  0.301  1.0
  S  S4  1  0.807  0.817  0.699  1.0
  S  S5  1  0.567  0.579  0.898  1.0
  S  S6  1  0.421  0.433  0.102  1.0
  Br  Br7  1  0.926  0.368  0.766  1.0
  Br  Br8  1  0.369  0.947  0.778  1.0
  Br  Br9  1  0.053  0.631  0.222  1.0
  Br  Br10  1  0.632  0.074  0.234  1.0
[/CIF]
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