data_Mo3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Ir
_chemical_formula_sum   'Mo12 Ir4'
_cell_volume   247.79
_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
  Mo  Mo4  1  0.59  0.44  0.0  1.0
  Mo  Mo5  1  0.59  0.44  0.52  1.0
  Mo  Mo6  1  0.0  0.65  0.78  1.0
  Mo  Mo7  1  0.62  0.05  0.78  1.0
  Mo  Mo8  1  0.43  0.82  0.26  1.0
  Mo  Mo9  1  0.81  0.0  0.0  1.0
  Mo  Mo10  1  0.81  0.0  0.52  1.0
  Mo  Mo11  1  0.41  0.44  0.0  1.0
  Mo  Mo12  1  0.41  0.44  0.52  1.0
  Mo  Mo13  1  0.38  0.05  0.78  1.0
  Mo  Mo14  1  0.2  0.82  0.26  1.0
  Mo  Mo15  1  0.81  0.22  0.26  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.52  1.0
  Ir  Ir2  1  0.0  0.25  0.26  1.0
  Ir  Ir3  1  0.81  0.62  0.78  1.0

data_Mo3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Ir
_chemical_formula_sum   'Mo12 Ir4'
_cell_volume   247.79
_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
  Mo  Mo0  1  0.0  0.65  0.78  1.0
  Mo  Mo1  1  0.2  0.82  0.26  1.0
  Mo  Mo2  1  0.38  0.05  0.78  1.0
  Mo  Mo3  1  0.41  0.44  -0.0  1.0
  Mo  Mo4  1  0.41  0.44  0.52  1.0
  Mo  Mo5  1  0.43  0.82  0.26  1.0
  Mo  Mo6  1  0.59  0.44  -0.0  1.0
  Mo  Mo7  1  0.59  0.44  0.52  1.0
  Mo  Mo8  1  0.62  0.05  0.78  1.0
  Mo  Mo9  1  0.81  0.0  0.0  1.0
  Mo  Mo10  1  0.81  0.0  0.52  1.0
  Mo  Mo11  1  0.81  0.22  0.26  1.0
  Ir  Ir12  1  0.0  0.0  0.0  1.0
  Ir  Ir13  1  0.0  0.0  0.52  1.0
  Ir  Ir14  1  0.0  0.25  0.26  1.0
  Ir  Ir15  1  0.81  0.62  0.78  1.0

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