data_Mo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.93
_cell_length_b   11.93
_cell_length_c   11.93
_cell_angle_alpha   166.35
_cell_angle_beta   166.35
_cell_angle_gamma   19.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Ir
_chemical_formula_sum   'Mo4 Ir2'
_cell_volume   94.55
_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  0.42  0.0  0.03  1.0
  Mo  Mo3  1  0.42  0.0  0.72  1.0
  Mo  Mo4  1  0.0  0.0  0.91  1.0
  Mo  Mo5  1  0.0  0.0  0.6  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.42  0.88  1.0

data_Mo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   11.93
_cell_angle_alpha   96.83
_cell_angle_beta   96.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Ir
_chemical_formula_sum   'Mo4 Ir2'
_cell_volume   94.55
_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  0.09  0.0  0.09  1.0
  Mo  Mo1  1  0.28  0.0  0.69  1.0
  Mo  Mo2  1  0.4  0.0  0.4  1.0
  Mo  Mo3  1  0.97  0.0  0.38  1.0
  Ir  Ir4  1  0.0  0.0  0.0  1.0
  Ir  Ir5  1  0.54  0.42  0.54  1.0

Mo Mo Mo Mo Ir Ir