data_Li2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   137.54
_cell_angle_beta   121.59
_cell_angle_gamma   74.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BBr
_chemical_formula_sum   'Li2 B1 Br1'
_cell_volume   63.22
_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  0.75  0.0  0.77  1.0
  Li  Li3  1  0.0  0.36  0.07  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.84  1.0

data_Li2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.71
_cell_length_c   4.83
_cell_angle_alpha   119.2
_cell_angle_beta   111.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BBr
_chemical_formula_sum   'Li2 B1 Br1'
_cell_volume   63.22
_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  0.77  0.02  1.0
  Li  Li1  1  0.64  0.71  0.71  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.84  0.84  1.0

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