data_Li2ZrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrBr
_chemical_formula_sum   'Li2 Zr1 Br1'
_cell_volume   77.46
_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  Li1  1  0.66  0.66  0.02  1.0
  Li  Li2  1  0.0  0.0  0.58  1.0
  Zr  Zr3  1  0.66  0.66  0.5  1.0
  Br  Br0  1  0.0  0.0  0.46  1.0

data_Li2ZrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2ZrBr
_chemical_formula_sum   'Li4 Zr2 Br2'
_cell_volume   154.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.58  1.0
  Li  Li1  2  0.16  0.5  0.02  1.0
  Zr  Zr2  2  0.16  0.5  0.5  1.0
  Br  Br3  2  0.0  0.0  0.46  1.0

Li Li Zr Br
Li Li Zr Br 0 1 o + - 0 1 + o - 0 1 + + - 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 2 o o - 0 2 o o o 1 3 o o o 1 2 - - o 2 3 + + o 
Li2ZrBr crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent Zr(1) atoms. All Li(1)-Li(1) bond lengths are 3.32 Å. There is one shorter (3.43 Å) and one longer (3.61 Å) Li(1)-Zr(1) bond length. In the second Li site, Li(2) is bonded in a single-bond geometry to one Br(1) atom. The Li(2)-Br(1) bond length is 0.82 Å. Zr(1) is bonded in a 1-coordinate geometry to two equivalent Li(1) and one Br(1) atom. The Zr(1)-Br(1) bond length is 1.63 Å. Br(1) is bonded in a single-bond geometry to one Li(2) and one Zr(1) atom.