data_Mo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Ir
_chemical_formula_sum   'Mo16 Ir8'
_cell_volume   389.54
_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
  Mo  Mo8  1  0.45  0.35  0.35  1.0
  Mo  Mo9  1  0.35  0.45  0.35  1.0
  Mo  Mo10  1  0.35  0.35  0.45  1.0
  Mo  Mo11  1  0.45  0.45  0.45  1.0
  Mo  Mo12  1  0.8  0.8  0.83  1.0
  Mo  Mo13  1  0.8  0.83  0.8  1.0
  Mo  Mo14  1  0.83  0.8  0.8  1.0
  Mo  Mo15  1  0.77  0.8  0.8  1.0
  Mo  Mo16  1  0.8  0.77  0.8  1.0
  Mo  Mo17  1  0.8  0.8  0.77  1.0
  Mo  Mo18  1  0.69  0.69  0.66  1.0
  Mo  Mo19  1  0.69  0.66  0.69  1.0
  Mo  Mo20  1  0.66  0.69  0.69  1.0
  Mo  Mo21  1  0.73  0.69  0.69  1.0
  Mo  Mo22  1  0.69  0.73  0.69  1.0
  Mo  Mo23  1  0.69  0.69  0.73  1.0
  Ir  Ir0  1  0.58  0.58  0.58  1.0
  Ir  Ir1  1  0.81  0.81  0.58  1.0
  Ir  Ir2  1  0.81  0.58  0.81  1.0
  Ir  Ir3  1  0.58  0.81  0.81  1.0
  Ir  Ir4  1  0.91  0.91  0.91  1.0
  Ir  Ir5  1  0.68  0.68  0.91  1.0
  Ir  Ir6  1  0.68  0.91  0.68  1.0
  Ir  Ir7  1  0.91  0.68  0.68  1.0

data_Mo2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   20.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mo2Ir
_chemical_formula_sum   'Mo48 Ir24'
_cell_volume   1168.61
_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
  Mo  Mo0  9  0.01  0.02  0.29  1.0
  Mo  Mo1  9  0.01  0.02  0.19  1.0
  Mo  Mo2  9  0.02  0.01  0.32  1.0
  Mo  Mo3  9  0.02  0.01  0.21  1.0
  Mo  Mo4  9  0.03  0.07  0.62  1.0
  Mo  Mo5  3  0.0  0.0  0.55  1.0
  Ir  Ir6  9  0.08  0.15  0.24  1.0
  Ir  Ir7  9  0.15  0.08  0.27  1.0
  Ir  Ir8  3  0.0  0.0  0.09  1.0
  Ir  Ir9  3  0.0  0.0  0.42  1.0

Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Ir Ir Ir Ir Ir Ir Ir Ir