data_LiBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   6.21
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   108.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBr2Cl
_chemical_formula_sum   'Li1 Br2 Cl1'
_cell_volume   116.87
_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
  Br  Br0  1  0.28  0.1  0.48  1.0
  Br  Br1  1  0.33  0.1  0.04  1.0
  Cl  Cl2  1  0.22  0.0  0.26  1.0

data_LiBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.78
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBr2Cl
_chemical_formula_sum   'Li1 Br2 Cl1'
_cell_volume   116.87
_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
  Br  Br1  1  0.67  0.96  0.9  1.0
  Br  Br2  1  0.72  0.52  0.9  1.0
  Cl  Cl3  1  0.78  0.74  0.0  1.0

Li Br Br Cl