data_Na3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   156.01
_cell_angle_beta   130.56
_cell_angle_gamma   55.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ir
_chemical_formula_sum   'Na3 Ir1'
_cell_volume   90.35
_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  Na1  1  0.38  0.0  0.35  1.0
  Na  Na2  1  0.0  0.78  0.53  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.88  1.0

data_Na3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.56
_cell_length_c   6.65
_cell_angle_alpha   114.72
_cell_angle_beta   102.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ir
_chemical_formula_sum   'Na3 Ir1'
_cell_volume   90.35
_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
  Na  Na1  1  0.03  0.65  0.03  1.0
  Na  Na2  1  0.47  0.25  0.25  1.0
  Ir  Ir3  1  0.12  0.12  0.12  1.0

Na Na Na Ir