data_Mo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   104.94
_cell_angle_beta   104.94
_cell_angle_gamma   118.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Ir
_chemical_formula_sum   'Mo4 Ir2'
_cell_volume   97.11
_cell_formula_units_Z   2
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  Mo2  1  0.19  0.89  0.56  1.0
  Mo  Mo3  1  0.11  0.19  0.56  1.0
  Mo  Mo4  1  0.96  0.89  0.0  1.0
  Mo  Mo5  1  0.89  0.19  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.85  1.0
  Ir  Ir1  1  0.0  0.0  0.28  1.0

data_Mo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   104.94
_cell_angle_beta   104.94
_cell_angle_gamma   118.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Ir
_chemical_formula_sum   'Mo4 Ir2'
_cell_volume   97.11
_cell_formula_units_Z   2
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  0.11  0.19  0.56  1.0
  Mo  Mo1  1  0.19  0.89  0.56  1.0
  Mo  Mo2  1  0.89  0.19  0.0  1.0
  Mo  Mo3  1  0.96  0.89  0.0  1.0
  Ir  Ir4  1  0.0  0.0  0.28  1.0
  Ir  Ir5  1  0.0  0.0  0.85  1.0

Mo Mo Mo Mo Ir Ir