data_LiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBr
_chemical_formula_sum   'Li2 Br2'
_cell_volume   103.42
_cell_formula_units_Z   2
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  0.09  0.21  0.96  1.0
  Li  Li1  1  0.0  0.42  0.56  1.0
  Br  Br2  1  0.09  0.21  0.4  1.0
  Br  Br3  1  0.0  0.42  0.8  1.0

data_LiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBr
_chemical_formula_sum   'Li2 Br2'
_cell_volume   103.42
_cell_formula_units_Z   2
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  0.42  0.56  1.0
  Li  Li1  1  0.09  0.21  0.96  1.0
  Br  Br2  1  0.0  0.42  0.8  1.0
  Br  Br3  1  0.09  0.21  0.4  1.0

Li Li Br Br
Li Li Br Br 0 3 o o o 1 2 o o o 1 3 o o o 