data_Mo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.38
_cell_length_b   9.38
_cell_length_c   9.38
_cell_angle_alpha   163.38
_cell_angle_beta   154.67
_cell_angle_gamma   30.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Ir
_chemical_formula_sum   'Mo4 Ir2'
_cell_volume   101.04
_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  0.0  0.03  0.71  1.0
  Mo  Mo3  1  0.36  0.03  0.35  1.0
  Mo  Mo4  1  0.0  0.03  0.34  1.0
  Mo  Mo5  1  0.36  0.03  0.72  1.0
  Ir  Ir0  1  0.0  0.03  0.06  1.0
  Ir  Ir1  1  0.36  0.03  1.0  1.0

data_Mo2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.71
_cell_length_b   4.12
_cell_length_c   9.38
_cell_angle_alpha   102.67
_cell_angle_beta   98.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mo2Ir
_chemical_formula_sum   'Mo4 Ir2'
_cell_volume   101.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.32  0.14  1.0
  Mo  Mo1  2  0.49  0.31  0.49  1.0
  Ir  Ir2  2  0.21  0.03  0.21  1.0

Mo Mo Mo Mo Ir Ir
Mo Mo Mo Mo Ir Ir 0 5 o o o 1 4 o o o 2 3 o o o 