data_Li2TaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   149.3
_cell_angle_beta   130.4
_cell_angle_gamma   59.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaBr
_chemical_formula_sum   'Li2 Ta1 Br1'
_cell_volume   70.65
_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  0.0  0.38  0.72  1.0
  Li  Li2  1  0.5  0.0  0.21  1.0
  Ta  Ta3  1  0.0  0.0  0.93  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Li2TaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.76
_cell_length_c   5.68
_cell_angle_alpha   114.8
_cell_angle_beta   105.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaBr
_chemical_formula_sum   'Li2 Ta1 Br1'
_cell_volume   70.65
_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  0.0  0.21  0.71  1.0
  Li  Li1  1  0.62  0.34  0.34  1.0
  Ta  Ta2  1  0.0  0.93  0.93  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Li Li Ta Br
Li Li Ta Br 0 1 - o o 0 3 o + + 0 3 o o o 0 2 o + o 0 2 o o - 1 3 o o o 1 2 o o - 2 3 o o + 
Li2TaBr crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(2) and two equivalent Br(1) atoms. The Li(1)-Li(2) bond length is 2.44 Å. There is one shorter (2.28 Å) and one longer (2.47 Å) Li(1)-Br(1) bond length. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ta(1), and one Br(1) atom. There is one shorter (2.19 Å) and one longer (3.11 Å) Li(2)-Ta(1) bond length. The Li(2)-Br(1) bond length is 2.27 Å. Ta(1) is bonded in a single-bond geometry to two equivalent Li(2) and one Br(1) atom. The Ta(1)-Br(1) bond length is 0.39 Å. Br(1) is bonded in a single-bond geometry to one Li(2), two equivalent Li(1), and one Ta(1) atom.