data_ZrAl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.36
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   97.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Ir
_chemical_formula_sum   'Zr1 Al2 Ir1'
_cell_volume   69.05
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.67  0.18  0.34  1.0
  Al  Al1  1  0.7  0.18  0.83  1.0
  Ir  Ir2  1  0.19  0.0  0.58  1.0

data_ZrAl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.36
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   97.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Ir
_chemical_formula_sum   'Zr1 Al2 Ir1'
_cell_volume   69.05
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.67  0.18  0.34  1.0
  Al  Al2  1  0.7  0.18  0.83  1.0
  Ir  Ir3  1  0.19  0.0  0.58  1.0

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