The structure described by Li2IBr is Enargite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent I(1) and one Br(1) atom to form LiI3Br tetrahedra that share corners with six equivalent Li(1)I3Br tetrahedra and corners with six equivalent Li(2)IBr3 tetrahedra. In the second Li site, Li(2) is bonded to one I(1) and three equivalent Br(1) atoms to form LiIBr3 tetrahedra that share corners with six equivalent Li(1)I3Br tetrahedra and corners with six equivalent Li(2)IBr3 tetrahedra. I(1) is bonded to one Li(2) and three equivalent Li(1) atoms to form ILi4 tetrahedra that share corners with six equivalent I(1)Li4 tetrahedra and corners with six equivalent Br(1)Li4 tetrahedra. Br(1) is bonded to one Li(1) and three equivalent Li(2) atoms to form BrLi4 tetrahedra that share corners with six equivalent I(1)Li4 tetrahedra and corners with six equivalent Br(1)Li4 tetrahedra. is represented by the CIF card [CIF]
data_Li2IBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.340
_cell_length_b   4.340
_cell_length_c   7.008
_cell_angle_alpha   89.981
_cell_angle_beta   90.019
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   114.305
_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
  Li  Li0  1  0.667  0.333  0.479  1.0
  Li  Li1  1  0.000  1.000  0.024  1.0
  I  I2  1  0.000  1.000  0.626  1.0
  Br  Br3  1  0.667  0.333  0.121  1.0
[/CIF]
.
The structure described by Li2IBr is Enargite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent I(1) and one Br(1) atom to form LiI3Br tetrahedra that share corners with six equivalent Li(1)I3Br tetrahedra and corners with six equivalent Li(2)IBr3 tetrahedra. In the second Li site, Li(2) is bonded to one I(1) and three equivalent Br(1) atoms to form LiIBr3 tetrahedra that share corners with six equivalent Li(1)I3Br tetrahedra and corners with six equivalent Li(2)IBr3 tetrahedra. I(1) is bonded to one Li(2) and three equivalent Li(1) atoms to form ILi4 tetrahedra that share corners with six equivalent I(1)Li4 tetrahedra and corners with six equivalent Br(1)Li4 tetrahedra. Br(1) is bonded to one Li(1) and three equivalent Li(2) atoms to form BrLi4 tetrahedra that share corners with six equivalent I(1)Li4 tetrahedra and corners with six equivalent Br(1)Li4 tetrahedra. is represented by the CIF card [CIF]
data_Li2IBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.340
_cell_length_b   4.340
_cell_length_c   7.008
_cell_angle_alpha   89.981
_cell_angle_beta   90.019
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   114.305
_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
  Li  Li0  1  0.667  0.333  0.479  1.0
  Li  Li1  1  0.000  1.000  0.024  1.0
  I  I2  1  0.000  1.000  0.626  1.0
  Br  Br3  1  0.667  0.333  0.121  1.0
[/CIF]
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