data_NaMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   2.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMo2Ir
_chemical_formula_sum   'Na1 Mo2 Ir1'
_cell_volume   63.9
_cell_formula_units_Z   1
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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.33  0.77  0.35  1.0
  Mo  Mo2  1  0.33  0.23  0.35  1.0
  Ir  Ir0  1  0.65  0.0  0.0  1.0

data_NaMo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   118.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMo2Ir
_chemical_formula_sum   'Na1 Mo2 Ir1'
_cell_volume   63.9
_cell_formula_units_Z   1
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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.35  0.33  0.23  1.0
  Mo  Mo2  1  0.35  0.33  0.77  1.0
  Ir  Ir3  1  0.0  0.65  0.0  1.0

Na Mo Mo Ir
Na Mo Mo Ir 0 3 - o o 0 2 o o o 1 3 o + o 