data_LiIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   135.34
_cell_angle_beta   135.34
_cell_angle_gamma   65.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2Ir
_chemical_formula_sum   'Li1 In2 Ir1'
_cell_volume   70.42
_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
  In  In0  1  0.0  0.99  0.21  1.0
  In  In1  1  0.0  0.0  0.43  1.0
  Ir  Ir2  1  0.99  0.0  0.21  1.0

data_LiIn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   122.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiIn2Ir
_chemical_formula_sum   'Li2 In4 Ir2'
_cell_volume   140.84
_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
  In  In1  2  0.0  0.0  0.43  1.0
  In  In2  2  0.0  0.0  0.22  1.0
  Ir  Ir3  2  0.0  0.0  0.22  1.0

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