data_NbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44
_cell_length_b   8.44
_cell_length_c   8.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr2
_chemical_formula_sum   'Nb8 Ir16'
_cell_volume   425.56
_cell_formula_units_Z   8
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
  Nb  Nb16  1  0.76  0.76  0.76  1.0
  Nb  Nb17  1  0.15  0.15  0.76  1.0
  Nb  Nb18  1  0.15  0.76  0.15  1.0
  Nb  Nb19  1  0.76  0.15  0.15  1.0
  Nb  Nb20  1  0.17  0.17  0.17  1.0
  Nb  Nb21  1  0.77  0.77  0.17  1.0
  Nb  Nb22  1  0.77  0.17  0.77  1.0
  Nb  Nb23  1  0.17  0.77  0.77  1.0
  Ir  Ir0  1  0.49  0.48  0.48  1.0
  Ir  Ir1  1  0.48  0.49  0.48  1.0
  Ir  Ir2  1  0.48  0.48  0.49  1.0
  Ir  Ir3  1  0.49  0.49  0.49  1.0
  Ir  Ir4  1  0.97  0.97  0.65  1.0
  Ir  Ir5  1  0.97  0.65  0.97  1.0
  Ir  Ir6  1  0.65  0.97  0.97  1.0
  Ir  Ir7  1  0.29  0.97  0.97  1.0
  Ir  Ir8  1  0.97  0.29  0.97  1.0
  Ir  Ir9  1  0.97  0.97  0.29  1.0
  Ir  Ir10  1  0.96  0.96  0.27  1.0
  Ir  Ir11  1  0.96  0.27  0.96  1.0
  Ir  Ir12  1  0.27  0.96  0.96  1.0
  Ir  Ir13  1  0.64  0.96  0.96  1.0
  Ir  Ir14  1  0.96  0.64  0.96  1.0
  Ir  Ir15  1  0.96  0.96  0.64  1.0

data_NbIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.44
_cell_length_b   8.44
_cell_length_c   20.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbIr2
_chemical_formula_sum   'Nb24 Ir48'
_cell_volume   1276.68
_cell_formula_units_Z   24
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
  Nb  Nb0  9  0.07  0.53  0.76  1.0
  Nb  Nb1  9  0.2  0.4  0.65  1.0
  Nb  Nb2  3  0.0  0.0  0.24  1.0
  Nb  Nb3  3  0.0  0.0  0.83  1.0
  Ir  Ir4  9  0.0  0.01  0.52  1.0
  Ir  Ir5  9  0.11  0.21  0.94  1.0
  Ir  Ir6  9  0.11  0.21  0.92  1.0
  Ir  Ir7  9  0.21  0.11  0.14  1.0
  Ir  Ir8  9  0.21  0.11  0.15  1.0
  Ir  Ir9  3  0.0  0.0  0.51  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir
Nb Nb Nb Nb Nb Nb Nb Nb Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir 0 21 o o o 0 14 o o o 0 22 o o o 0 13 o o o 0 23 o o o 0 12 o o o 1 19 - o o 1 16 - o o 1 20 o - o 1 15 o - o 2 18 - o o 2 17 - o o 2 20 o o - 2 15 o o - 3 18 o - o 3 17 o - o 3 19 o o - 3 16 o o - 4 18 - - o 4 17 - - o 4 19 - o - 4 16 - o - 4 20 o - - 4 15 o - - 5 21 o o - 5 14 o o - 5 22 o o - 5 13 o o - 6 21 o - o 6 14 o - o 6 23 o - o 6 12 o - o 7 22 - o o 7 13 - o o 7 23 - o o 7 12 - o o 8 10 o o o 8 9 o o o 8 11 o o o 9 10 o o o 9 11 o o o 10 11 o o o 12 23 o o o 13 22 o o o 14 21 o o o 15 20 o o o 16 19 o o o 17 18 o o o 