data_NaZr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   141.18
_cell_angle_beta   124.57
_cell_angle_gamma   69.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Ir
_chemical_formula_sum   'Na1 Zr2 Ir1'
_cell_volume   85.73
_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
  Zr  Zr2  1  0.0  0.57  0.88  1.0
  Zr  Zr3  1  0.84  0.0  0.65  1.0
  Ir  Ir0  1  0.0  0.0  0.54  1.0

data_NaZr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.14
_cell_length_c   5.53
_cell_angle_alpha   117.71
_cell_angle_beta   109.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Ir
_chemical_formula_sum   'Na1 Zr2 Ir1'
_cell_volume   85.73
_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
  Zr  Zr1  1  0.12  0.69  0.69  1.0
  Zr  Zr2  1  0.18  0.35  0.18  1.0
  Ir  Ir3  1  0.46  0.46  0.46  1.0

Na Zr Zr Ir