data_Mo3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   4.5
_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   'Mo6 Ir2'
_cell_volume   124.15
_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  0.62  0.38  1.0
  Mo  Mo3  1  0.82  0.27  0.13  1.0
  Mo  Mo4  1  0.42  0.08  0.38  1.0
  Mo  Mo5  1  0.4  0.81  0.13  1.0
  Mo  Mo6  1  0.58  0.08  0.38  1.0
  Mo  Mo7  1  0.24  0.81  0.13  1.0
  Ir  Ir0  1  0.82  0.63  0.38  1.0
  Ir  Ir1  1  0.0  0.26  0.13  1.0

data_Mo3Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.5
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mo3Ir
_chemical_formula_sum   'Mo6 Ir2'
_cell_volume   124.15
_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  0.13  0.01  0.63  1.0
  Mo  Mo1  2  0.13  0.17  0.63  1.0
  Mo  Mo2  2  0.13  0.59  0.18  1.0
  Ir  Ir3  2  0.13  0.41  0.19  1.0

Mo Mo Mo Mo Mo Mo Ir Ir