data_LiB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   156.26
_cell_angle_beta   155.28
_cell_angle_gamma   34.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB2Br
_chemical_formula_sum   'Li1 B2 Br1'
_cell_volume   69.7
_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  Li3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.53  0.0  0.56  1.0
  B  B1  1  0.0  0.6  0.56  1.0
  Br  Br2  1  0.0  0.0  0.12  1.0

data_LiB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.19
_cell_length_c   7.46
_cell_angle_alpha   102.36
_cell_angle_beta   101.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB2Br
_chemical_formula_sum   'Li1 B2 Br1'
_cell_volume   69.7
_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
  B  B1  1  0.44  0.04  0.04  1.0
  B  B2  1  0.97  0.44  0.97  1.0
  Br  Br3  1  0.88  0.88  0.88  1.0

Li B B Br
Li B B Br 0 3 o o o 0 1 o o o 0 1 - o - 0 2 o - - 1 3 o o o 1 3 + o + 