data_ZrAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.54
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlIr2
_chemical_formula_sum   'Zr1 Al1 Ir2'
_cell_volume   64.58
_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  0.01  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.52  0.77  0.41  1.0
  Ir  Ir2  1  0.52  0.77  0.61  1.0

data_ZrAlIr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.04
_cell_length_b   6.01
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrAlIr2
_chemical_formula_sum   'Zr1 Al1 Ir2'
_cell_volume   64.58
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.0  1.0
  Al  Al1  1  0.0  0.5  0.0  1.0
  Ir  Ir2  2  0.52  0.1  0.77  1.0

Zr Al Ir Ir