data_Mo5Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   7.53
_cell_angle_alpha   96.32
_cell_angle_beta   96.32
_cell_angle_gamma   141.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo5Ir3
_chemical_formula_sum   'Mo10 Ir6'
_cell_volume   252.18
_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  Mo6  1  0.0  0.02  0.25  1.0
  Mo  Mo7  1  0.02  0.0  0.25  1.0
  Mo  Mo8  1  0.74  0.24  0.0  1.0
  Mo  Mo9  1  0.28  0.78  0.5  1.0
  Mo  Mo10  1  0.77  0.78  0.0  1.0
  Mo  Mo11  1  0.26  0.24  0.5  1.0
  Mo  Mo12  1  0.78  0.28  0.0  1.0
  Mo  Mo13  1  0.24  0.74  0.5  1.0
  Mo  Mo14  1  0.22  0.28  0.5  1.0
  Mo  Mo15  1  0.8  0.74  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.25  1.0
  Ir  Ir1  1  0.0  0.0  0.75  1.0
  Ir  Ir2  1  0.7  0.72  0.0  1.0
  Ir  Ir3  1  0.32  0.3  0.5  1.0
  Ir  Ir4  1  0.7  0.32  0.5  1.0
  Ir  Ir5  1  0.32  0.7  0.0  1.0

data_Mo5Ir3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.0
_cell_length_b   7.53
_cell_length_c   7.53
_cell_angle_alpha   83.68
_cell_angle_beta   70.62
_cell_angle_gamma   70.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo5Ir3
_chemical_formula_sum   'Mo10 Ir6'
_cell_volume   252.18
_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  0.24  0.0  0.5  1.0
  Mo  Mo1  1  0.24  0.5  0.5  1.0
  Mo  Mo2  1  0.28  0.0  0.5  1.0
  Mo  Mo3  1  0.28  0.5  0.5  1.0
  Mo  Mo4  1  0.74  0.0  0.06  1.0
  Mo  Mo5  1  0.74  0.5  0.01  1.0
  Mo  Mo6  1  0.75  0.25  0.02  1.0
  Mo  Mo7  1  0.77  0.25  0.98  1.0
  Mo  Mo8  1  0.78  0.0  0.99  1.0
  Mo  Mo9  1  0.78  0.5  0.94  1.0
  Ir  Ir10  1  0.25  0.75  0.0  1.0
  Ir  Ir11  1  0.7  0.0  0.62  1.0
  Ir  Ir12  1  0.72  0.0  0.98  1.0
  Ir  Ir13  1  0.75  0.25  0.0  1.0
  Ir  Ir14  1  0.8  0.5  0.02  1.0
  Ir  Ir15  1  0.82  0.5  0.38  1.0

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