data_AlZn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2Ir
_chemical_formula_sum   'Al1 Zn2 Ir1'
_cell_volume   57.96
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.29  0.09  0.47  1.0
  Zn  Zn3  1  0.29  0.91  0.47  1.0
  Ir  Ir1  1  0.59  0.0  0.0  1.0

data_AlZn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   111.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2Ir
_chemical_formula_sum   'Al1 Zn2 Ir1'
_cell_volume   57.96
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.47  0.29  0.09  1.0
  Zn  Zn2  1  0.47  0.29  0.91  1.0
  Ir  Ir3  1  -0.0  0.59  0.0  1.0

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