data_Li2MgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgIr
_chemical_formula_sum   'Li8 Mg4 Ir4'
_cell_volume   238.76
_cell_formula_units_Z   4
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
  Li  Li5  1  0.1  0.0  0.0  1.0
  Li  Li6  1  0.0  0.1  0.0  1.0
  Li  Li7  1  0.0  0.0  0.1  1.0
  Li  Li8  1  0.44  0.44  0.76  1.0
  Li  Li9  1  0.76  0.76  0.76  1.0
  Li  Li10  1  0.76  0.44  0.44  1.0
  Li  Li11  1  0.44  0.76  0.44  1.0
  Mg  Mg12  1  0.1  0.1  0.1  1.0
  Mg  Mg13  1  0.0  0.1  0.1  1.0
  Mg  Mg14  1  0.1  0.0  0.1  1.0
  Mg  Mg15  1  0.1  0.1  0.0  1.0
  Ir  Ir0  1  0.67  0.67  0.53  1.0
  Ir  Ir1  1  0.53  0.53  0.53  1.0
  Ir  Ir2  1  0.53  0.67  0.67  1.0
  Ir  Ir3  1  0.67  0.53  0.67  1.0

data_Li2MgIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.77
_cell_length_b   8.77
_cell_length_c   10.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2MgIr
_chemical_formula_sum   'Li24 Mg12 Ir12'
_cell_volume   716.27
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.07  0.03  0.03  1.0
  Li  Li1  9  0.21  0.11  0.55  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Li  Li3  3  0.0  0.0  0.76  1.0
  Mg  Mg4  9  0.03  0.07  0.07  1.0
  Mg  Mg5  3  0.0  0.0  0.1  1.0
  Ir  Ir6  9  0.05  0.09  0.62  1.0
  Ir  Ir7  3  0.0  0.0  0.53  1.0

Li Li Li Li Li Li Li Li Mg Mg Mg Mg Ir Ir Ir Ir
Li Li Li Li Li Li Li Li Mg Mg Mg Mg Ir Ir Ir Ir 0 3 o o o 0 2 o o o 0 1 o o o 1 11 o o o 1 10 o o o 2 11 o o o 2 9 o o o 3 10 o o o 3 9 o o o 4 15 o o o 4 14 o o o 4 13 o o o 5 15 o o o 5 14 o o o 5 12 o o o 6 15 o o o 6 13 o o o 6 12 o o o 7 14 o o o 7 13 o o o 7 12 o o o 8 9 o o o 8 10 o o o 8 11 o o o 12 13 o o o 12 14 o o o 12 15 o o o 13 15 o o o 13 14 o o o 14 15 o o o 