data_NaMg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.26
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   91.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2Ir
_chemical_formula_sum   'Na1 Mg2 Ir1'
_cell_volume   80.91
_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
  Mg  Mg1  1  0.46  0.63  0.32  1.0
  Mg  Mg2  1  0.49  0.63  0.46  1.0
  Ir  Ir0  1  0.87  0.0  0.89  1.0

data_NaMg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.26
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   91.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2Ir
_chemical_formula_sum   'Na1 Mg2 Ir1'
_cell_volume   80.91
_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
  Mg  Mg1  1  0.46  0.63  0.32  1.0
  Mg  Mg2  1  0.49  0.63  0.46  1.0
  Ir  Ir3  1  0.87  0.0  0.89  1.0

Na Mg Mg Ir
Na Mg Mg Ir 0 3 - o - 1 2 o o o 