data_LiZnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnBr2
_chemical_formula_sum   'Li1 Zn1 Br2'
_cell_volume   100.69
_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  Li2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.85  0.85  0.85  1.0
  Br  Br0  1  0.69  0.69  0.69  1.0
  Br  Br1  1  0.54  0.54  0.54  1.0

data_LiZnBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiZnBr2
_chemical_formula_sum   'Li3 Zn3 Br6'
_cell_volume   302.06
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.15  1.0
  Br  Br2  3  0.0  0.0  0.31  1.0
  Br  Br3  3  0.0  0.0  0.46  1.0

Li Zn Br Br
LiZnBr2 crystallizes in the trigonal R3m space group. Li(1) is bonded to one Zn(1) and three equivalent Br(1) atoms to form distorted LiZnBr3 trigonal pyramids that share corners with six equivalent Li(1)ZnBr3 trigonal pyramids and edges with three equivalent Br(2)Zn3Br trigonal pyramids. The Li(1)-Zn(1) bond length is 1.97 Å. All Li(1)-Br(1) bond lengths are 3.03 Å. Zn(1) is bonded in a distorted linear geometry to one Li(1), one Br(1), and three equivalent Br(2) atoms. The Zn(1)-Br(1) bond length is 1.97 Å. All Zn(1)-Br(2) bond lengths are 3.03 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent Li(1), one Zn(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 1.97 Å. In the second Br site, Br(2) is bonded to three equivalent Zn(1) and one Br(1) atom to form BrZn3Br trigonal pyramids that share corners with six equivalent Br(2)Zn3Br trigonal pyramids and edges with three equivalent Li(1)ZnBr3 trigonal pyramids.