data_LiIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   3.68
_cell_angle_alpha   95.88
_cell_angle_beta   95.88
_cell_angle_gamma   28.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIrBr2
_chemical_formula_sum   'Li1 Ir1 Br2'
_cell_volume   86.25
_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  0.69  0.0  0.7  1.0
  Ir  Ir2  1  0.88  0.0  0.95  1.0
  Br  Br0  1  0.98  0.0  0.37  1.0
  Br  Br1  1  0.2  0.0  0.46  1.0

data_LiIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.68
_cell_length_c   7.0
_cell_angle_alpha   95.88
_cell_angle_beta   104.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIrBr2
_chemical_formula_sum   'Li1 Ir1 Br2'
_cell_volume   86.25
_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  0.7  0.69  1.0
  Ir  Ir1  1  0.0  0.95  0.88  1.0
  Br  Br2  1  0.0  0.37  0.98  1.0
  Br  Br3  1  0.0  0.46  0.2  1.0

Li Ir Br Br
Li Ir Br Br 0 1 o o o 1 2 o o + 2 3 + o o 