data_NaZr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.11
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   96.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Ir
_chemical_formula_sum   'Na1 Zr2 Ir1'
_cell_volume   86.66
_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  0.51  0.06  0.1  1.0
  Zr  Zr3  1  0.78  0.06  0.84  1.0
  Ir  Ir0  1  0.63  0.0  0.47  1.0

data_NaZr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.11
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   96.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Ir
_chemical_formula_sum   'Na1 Zr2 Ir1'
_cell_volume   86.66
_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  0.51  0.06  0.1  1.0
  Zr  Zr2  1  0.78  0.06  0.84  1.0
  Ir  Ir3  1  0.63  0.0  0.47  1.0

Na Zr Zr Ir
Na Zr Zr Ir 0 2 - o - 0 1 o o o 0 1 - o o 1 3 o o o 2 3 o o o 3 3 + o o 