data_NaBi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   4.36
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBi2Ir
_chemical_formula_sum   'Na1 Bi2 Ir1'
_cell_volume   94.1
_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  0.81  1.0
  Bi  Bi0  1  0.69  0.18  0.16  1.0
  Bi  Bi1  1  0.0  0.0  0.95  1.0
  Ir  Ir2  1  0.69  0.18  0.01  1.0

data_NaBi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.36
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBi2Ir
_chemical_formula_sum   'Na1 Bi2 Ir1'
_cell_volume   94.1
_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  0.81  1.0
  Bi  Bi1  1  0.0  0.0  0.95  1.0
  Bi  Bi2  1  0.69  0.18  0.16  1.0
  Ir  Ir3  1  0.69  0.18  0.01  1.0

Na Bi Bi Ir
Na Bi Bi Ir 0 2 o o o 1 3 o o o 