data_LiIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   144.05
_cell_angle_beta   144.05
_cell_angle_gamma   51.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr4
_chemical_formula_sum   'Li1 Ir4'
_cell_volume   86.2
_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  Li4  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.95  0.0  0.84  1.0
  Ir  Ir1  1  0.0  0.95  0.84  1.0
  Ir  Ir2  1  0.0  0.0  0.84  1.0
  Ir  Ir3  1  0.0  0.0  0.52  1.0

data_LiIr4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   115.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiIr4
_chemical_formula_sum   'Li2 Ir8'
_cell_volume   172.4
_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  0.0  1.0
  Ir  Ir1  4  0.37  0.47  0.89  1.0
  Ir  Ir2  2  0.02  0.5  0.52  1.0
  Ir  Ir3  2  0.34  0.5  0.84  1.0

Li Ir Ir Ir Ir
Li Ir Ir Ir Ir 0 1 - o - 0 2 o - - 1 2 + - o 1 3 + o o 1 4 + o o 2 3 o + o 2 4 o + o 3 4 o o o 