data_AlRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   130.28
_cell_angle_beta   130.28
_cell_angle_gamma   72.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRe2Ir
_chemical_formula_sum   'Al1 Re2 Ir1'
_cell_volume   58.89
_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
  Re  Re2  1  0.0  0.0  0.78  1.0
  Re  Re3  1  0.0  0.97  0.89  1.0
  Ir  Ir1  1  0.97  0.0  0.89  1.0

data_AlRe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   4.7
_cell_angle_alpha   114.86
_cell_angle_beta   114.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRe2Ir
_chemical_formula_sum   'Al1 Re2 Ir1'
_cell_volume   58.89
_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
  Re  Re1  1  0.78  0.78  0.78  1.0
  Re  Re2  1  0.91  0.89  0.91  1.0
  Ir  Ir3  1  0.89  0.91  0.91  1.0

Al Re Re Ir