data_BaAl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   3.07
_cell_angle_alpha   98.39
_cell_angle_beta   98.39
_cell_angle_gamma   119.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Ir
_chemical_formula_sum   'Ba1 Al2 Ir1'
_cell_volume   87.15
_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
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.03  0.49  0.47  1.0
  Al  Al1  1  0.03  0.51  0.47  1.0
  Ir  Ir3  1  0.95  0.0  0.0  1.0

data_BaAl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.81
_cell_length_c   5.82
_cell_angle_alpha   115.91
_cell_angle_beta   98.39
_cell_angle_gamma   103.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Ir
_chemical_formula_sum   'Ba1 Al2 Ir1'
_cell_volume   87.15
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.96  0.49  0.52  1.0
  Al  Al2  1  0.98  0.51  0.54  1.0
  Ir  Ir3  1  0.0  0.0  0.95  1.0

Ba Al Al Ir