data_LiBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.78
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBrCl2
_chemical_formula_sum   'Li1 Br1 Cl2'
_cell_volume   113.85
_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  0.88  0.0  0.01  1.0
  Cl  Cl1  1  0.88  0.89  0.0  1.0
  Cl  Cl2  1  0.0  0.89  0.01  1.0

data_LiBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.78
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBrCl2
_chemical_formula_sum   'Li1 Br1 Cl2'
_cell_volume   113.85
_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  0.88  0.0  0.01  1.0
  Cl  Cl2  1  0.0  0.89  0.01  1.0
  Cl  Cl3  1  0.88  0.89  -0.0  1.0

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