data_ReIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   7.54
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr4
_chemical_formula_sum   'Re4 Ir16'
_cell_volume   329.62
_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
  Re  Re16  1  0.12  0.88  0.88  1.0
  Re  Re17  1  0.47  0.47  0.47  1.0
  Re  Re18  1  0.88  0.88  0.12  1.0
  Re  Re19  1  0.88  0.12  0.88  1.0
  Ir  Ir0  1  0.49  0.51  0.51  1.0
  Ir  Ir1  1  0.84  0.84  0.84  1.0
  Ir  Ir2  1  0.51  0.51  0.49  1.0
  Ir  Ir3  1  0.51  0.49  0.51  1.0
  Ir  Ir4  1  0.0  0.0  0.96  1.0
  Ir  Ir5  1  0.0  0.0  0.74  1.0
  Ir  Ir6  1  0.0  0.96  0.0  1.0
  Ir  Ir7  1  0.0  0.74  0.0  1.0
  Ir  Ir8  1  0.74  0.0  0.0  1.0
  Ir  Ir9  1  0.96  0.0  0.0  1.0
  Ir  Ir10  1  0.0  0.35  0.18  1.0
  Ir  Ir11  1  0.35  0.0  0.18  1.0
  Ir  Ir12  1  0.35  0.18  0.0  1.0
  Ir  Ir13  1  0.0  0.18  0.35  1.0
  Ir  Ir14  1  0.18  0.35  0.0  1.0
  Ir  Ir15  1  0.18  0.0  0.35  1.0

data_ReIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.31
_cell_length_b   12.31
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ReIr4
_chemical_formula_sum   'Re12 Ir48'
_cell_volume   988.86
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Re  Re0  9  0.16  0.08  0.96  1.0
  Re  Re1  3  0.0  0.0  0.47  1.0
  Ir  Ir2  18  -0.0  0.18  0.18  1.0
  Ir  Ir3  9  0.01  0.02  0.5  1.0
  Ir  Ir4  9  0.01  0.03  0.99  1.0
  Ir  Ir5  9  0.09  0.17  0.91  1.0
  Ir  Ir6  3  0.0  0.0  0.84  1.0

Re Re Re Re Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir