data_Al2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   36.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BIr
_chemical_formula_sum   'Al2 B1 Ir1'
_cell_volume   51.37
_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  0.52  1.0
  Al  Al1  1  0.83  0.0  0.48  1.0
  B  B2  1  0.0  0.0  0.55  1.0
  Ir  Ir3  1  0.83  0.0  0.88  1.0

data_Al2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.65
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   108.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BIr
_chemical_formula_sum   'Al2 B1 Ir1'
_cell_volume   51.37
_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  0.48  0.0  0.48  1.0
  Al  Al1  1  0.52  0.83  0.52  1.0
  B  B2  1  0.45  0.0  0.45  1.0
  Ir  Ir3  1  0.12  0.83  0.12  1.0

Al Al B Ir