data_MgW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   122.07
_cell_angle_beta   122.07
_cell_angle_gamma   86.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW2Br
_chemical_formula_sum   'Mg1 W2 Br1'
_cell_volume   70.27
_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  Mg1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.27  0.0  0.71  1.0
  W  W3  1  0.0  0.0  0.41  1.0
  Br  Br0  1  0.0  0.27  0.71  1.0

data_MgW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.68
_cell_angle_alpha   118.97
_cell_angle_beta   118.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW2Br
_chemical_formula_sum   'Mg1 W2 Br1'
_cell_volume   70.27
_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  0.0  0.0  0.0  1.0
  W  W1  1  0.41  0.41  0.41  1.0
  W  W2  1  0.71  0.44  0.44  1.0
  Br  Br3  1  0.44  0.71  0.44  1.0

Mg W W Br
MgW2Br crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one W(2), two equivalent W(1), and two equivalent Br(1) atoms. The Mg(1)-W(2) bond length is 1.94 Å. There is one shorter (2.30 Å) and one longer (2.94 Å) Mg(1)-W(1) bond length. There is one shorter (2.30 Å) and one longer (2.94 Å) Mg(1)-Br(1) bond length. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one W(2), and one Br(1) atom. The W(1)-W(2) bond length is 1.28 Å. The W(1)-Br(1) bond length is 1.72 Å. In the second W site, W(2) is bonded in a 3-coordinate geometry to one Mg(1), one W(1), and one Br(1) atom. The W(2)-Br(1) bond length is 1.28 Å. Br(1) is bonded in a 1-coordinate geometry to two equivalent Mg(1), one W(1), and one W(2) atom.