data_ZrIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIr4
_chemical_formula_sum   'Zr4 Ir16'
_cell_volume   348.84
_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
  Zr  Zr16  1  0.55  0.45  0.45  1.0
  Zr  Zr17  1  0.98  0.98  0.98  1.0
  Zr  Zr18  1  0.45  0.45  0.55  1.0
  Zr  Zr19  1  0.45  0.55  0.45  1.0
  Ir  Ir0  1  0.06  0.94  0.94  1.0
  Ir  Ir1  1  0.5  0.5  0.5  1.0
  Ir  Ir2  1  0.94  0.94  0.06  1.0
  Ir  Ir3  1  0.94  0.06  0.94  1.0
  Ir  Ir4  1  0.0  0.0  0.11  1.0
  Ir  Ir5  1  0.0  0.0  0.76  1.0
  Ir  Ir6  1  0.0  0.11  0.0  1.0
  Ir  Ir7  1  0.0  0.76  0.0  1.0
  Ir  Ir8  1  0.76  0.0  0.0  1.0
  Ir  Ir9  1  0.11  0.0  0.0  1.0
  Ir  Ir10  1  0.0  0.43  0.22  1.0
  Ir  Ir11  1  0.43  0.0  0.22  1.0
  Ir  Ir12  1  0.43  0.22  0.0  1.0
  Ir  Ir13  1  0.0  0.22  0.43  1.0
  Ir  Ir14  1  0.22  0.43  0.0  1.0
  Ir  Ir15  1  0.22  0.0  0.43  1.0

data_ZrIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.54
_cell_length_b   12.54
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrIr4
_chemical_formula_sum   'Zr12 Ir48'
_cell_volume   1046.52
_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
  Zr  Zr0  9  0.06  0.03  0.48  1.0
  Zr  Zr1  3  0.0  0.0  0.98  1.0
  Ir  Ir2  18  0.12  0.45  0.88  1.0
  Ir  Ir3  9  0.07  0.04  0.04  1.0
  Ir  Ir4  9  0.08  0.16  0.92  1.0
  Ir  Ir5  9  0.08  0.04  0.98  1.0
  Ir  Ir6  3  0.0  0.0  0.5  1.0

Zr Zr Zr Zr Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir
Zr Zr Zr Zr Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir 0 5 o o o 0 15 o o o 0 16 o o o 1 6 o o + 1 10 + + + 1 7 o + o 1 4 + o o 1 13 + + + 1 8 + + + 1 9 + + o 1 11 + o + 1 12 o + + 2 5 o o o 2 17 o o o 2 19 o o o 3 5 o o o 3 14 o o o 3 18 o o o 4 13 o + + 4 9 o + o 4 11 o o + 4 15 o + + 4 16 o + + 6 8 + + o 6 11 + o o 6 12 o + o 6 17 + + o 6 19 + + o 7 10 + o + 7 9 + o o 7 12 o o + 7 14 + o + 7 18 + o + 8 11 o - o 8 12 - o o 8 14 o o o 8 15 o o o 8 17 o o o 8 19 o o o 9 10 o o + 9 13 o o + 9 16 o o + 9 18 o o + 10 12 - o o 10 14 o o o 10 16 o o o 10 17 o o o 10 18 o o o 11 13 o + o 11 15 o + o 11 19 o + o 12 14 + o o 12 17 + o o 13 15 o o o 13 16 o o o 13 18 o o o 13 19 o o o 14 17 o o o 14 18 o o o 15 16 o o o 15 19 o o o 16 18 o o o 17 19 o o o 