data_LiIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.34
_cell_length_b   10.34
_cell_length_c   10.34
_cell_angle_alpha   15.68
_cell_angle_beta   15.68
_cell_angle_gamma   15.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Br
_chemical_formula_sum   'Li1 Ir2 Br1'
_cell_volume   70.33
_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  0.19  1.0
  Ir  Ir1  1  0.0  0.0  0.6  1.0
  Ir  Ir2  1  0.0  0.0  0.15  1.0
  Br  Br0  1  0.0  0.0  1.0  1.0

data_LiIr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   2.82
_cell_length_c   10.34
_cell_angle_alpha   90.0
_cell_angle_beta   99.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiIr2Br
_chemical_formula_sum   'Li2 Ir4 Br2'
_cell_volume   140.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.81  1.0
  Ir  Ir1  2  0.0  0.0  0.4  1.0
  Ir  Ir2  2  0.0  0.0  0.85  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Li Ir Ir Br