data_LiTaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaBr
_chemical_formula_sum   'Li1 Ta1 Br1'
_cell_volume   55.45
_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  0.0  0.0  1.0
  Ta  Ta2  1  0.27  0.31  0.56  1.0
  Br  Br0  1  1.0  0.62  0.56  1.0

data_LiTaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaBr
_chemical_formula_sum   'Li1 Ta1 Br1'
_cell_volume   55.45
_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  0.0  0.0  1.0
  Ta  Ta1  1  0.56  0.27  0.31  1.0
  Br  Br2  1  0.56  1.0  0.62  1.0

Li Ta Br
LiTaBr is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1) and two equivalent Br(1) atoms. There is one shorter (1.91 Å) and one longer (2.18 Å) Li(1)-Ta(1) bond length. There is one shorter (2.21 Å) and one longer (2.45 Å) Li(1)-Br(1) bond length. Ta(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Br(1) atoms. There is one shorter (2.27 Å) and one longer (2.89 Å) Ta(1)-Br(1) bond length. Br(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Ta(1) atoms.