data_NaSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   6.32
_cell_angle_alpha   98.39
_cell_angle_beta   98.39
_cell_angle_gamma   40.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSi2Ir
_chemical_formula_sum   'Na1 Si2 Ir1'
_cell_volume   72.17
_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  0.0  1.0
  Si  Si2  1  0.22  0.0  0.18  1.0
  Si  Si3  1  0.71  0.0  0.06  1.0
  Ir  Ir0  1  0.46  0.0  0.12  1.0

data_NaSi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.22
_cell_length_c   6.32
_cell_angle_alpha   98.39
_cell_angle_beta   90.0
_cell_angle_gamma   110.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSi2Ir
_chemical_formula_sum   'Na1 Si2 Ir1'
_cell_volume   72.17
_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
  Si  Si1  1  0.0  0.29  0.94  1.0
  Si  Si2  1  0.0  0.78  0.82  1.0
  Ir  Ir3  1  0.0  0.54  0.88  1.0

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