data_[Ba4Ac12Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ac  1.1000  1.9500  1.2600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9068]
_cell_length_b [7.4524]
_cell_length_c [11.0909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaAc3Ir]
_chemical_formula_sum '[Ba4 Ac12 Ir4]'
_cell_volume [884.4147]
_cell_formula_units_Z [4]
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  4  0.4348  0.5874  0.3127  1
  Ac  Ac1  4  0.0597  0.0846  0.6786  1
  Ac  Ac2  4  0.1790  0.5761  0.5651  1
  Ac  Ac3  4  0.3091  0.0853  0.4413  1
  Ir  Ir4  4  0.0685  0.2458  0.9316  1
]