The material described by MgW2(OBr)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Br(1) and four equivalent Br(2) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), two equivalent O(1), and two equivalent Br(1) atoms. In the second W site, W(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), two equivalent O(3), and two equivalent Br(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent W(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one W(1) and one W(2) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent W(2) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one W(1) and one W(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one W(1) atom. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one W(2) atom. is represented by the CIF card [CIF]
data_MgW2(BrO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.755
_cell_length_b   3.858
_cell_length_c   8.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.088
_symmetry_Int_Tables_number   1
_cell_volume   253.734
_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  0.796  0.501  0.500  1.0
  W  W1  1  0.032  0.999  0.000  1.0
  W  W2  1  0.535  0.001  0.000  1.0
  Br  Br3  1  0.016  0.997  0.315  1.0
  Br  Br4  1  0.016  0.997  0.685  1.0
  Br  Br5  1  0.552  0.003  0.314  1.0
  Br  Br6  1  0.552  0.003  0.686  1.0
  O  O7  1  0.034  0.499  0.000  1.0
  O  O8  1  0.292  0.000  0.000  1.0
  O  O9  1  0.534  0.501  0.000  1.0
  O  O10  1  0.778  1.000  0.000  1.0
[/CIF]
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The material described by MgW2(OBr)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Br(1) and four equivalent Br(2) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), two equivalent O(1), and two equivalent Br(1) atoms. In the second W site, W(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), two equivalent O(3), and two equivalent Br(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent W(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one W(1) and one W(2) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent W(2) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one W(1) and one W(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one W(1) atom. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one W(2) atom. is represented by the CIF card [CIF]
data_MgW2(BrO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.755
_cell_length_b   3.858
_cell_length_c   8.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.088
_symmetry_Int_Tables_number   1
_cell_volume   253.734
_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  0.796  0.501  0.500  1.0
  W  W1  1  0.032  0.999  0.000  1.0
  W  W2  1  0.535  0.001  0.000  1.0
  Br  Br3  1  0.016  0.997  0.315  1.0
  Br  Br4  1  0.016  0.997  0.685  1.0
  Br  Br5  1  0.552  0.003  0.314  1.0
  Br  Br6  1  0.552  0.003  0.686  1.0
  O  O7  1  0.034  0.499  0.000  1.0
  O  O8  1  0.292  0.000  0.000  1.0
  O  O9  1  0.534  0.501  0.000  1.0
  O  O10  1  0.778  1.000  0.000  1.0
[/CIF]
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