data_[Ac2Al2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9445]
_cell_length_b [5.6284]
_cell_length_c [6.1773]
_cell_angle_alpha [73.9780]
_cell_angle_beta [76.6468]
_cell_angle_gamma [87.1187]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AcAlB]
_chemical_formula_sum '[Ac2 Al2 B2]'
_cell_volume [128.2408]
_cell_formula_units_Z [2]
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
[
  Ac  Ac0  2  0.1010  0.8152  0.2807  1
  Al  Al1  2  0.4335  0.6740  0.7766  1
  B  B2  2  0.1146  0.3702  0.0587  1
]