data_NaSnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   150.55
_cell_angle_beta   150.55
_cell_angle_gamma   42.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSnIr
_chemical_formula_sum   'Na1 Sn1 Ir1'
_cell_volume   64.23
_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  0.0  0.0  0.16  1.0
  Sn  Sn2  1  0.0  0.0  0.63  1.0
  Ir  Ir0  1  0.0  0.0  0.21  1.0

data_NaSnIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   111.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaSnIr
_chemical_formula_sum   'Na2 Sn2 Ir2'
_cell_volume   128.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.84  1.0
  Sn  Sn1  2  0.0  0.0  0.37  1.0
  Ir  Ir2  2  0.0  0.0  0.79  1.0

Na Sn Ir
Na Sn Ir 0 2 o o o 0 1 o o o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 o o o 1 2 o o + 1 1 + o + 1 1 o + + 