data_[Ac3H3Br3Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2746]
_cell_length_b [4.2746]
_cell_length_c [21.7495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AcHBrCl]
_chemical_formula_sum '[Ac3 H3 Br3 Cl3]'
_cell_volume [344.1624]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2814  1
  H  H1  3  0.0000  0.0000  0.6156  1
  Br  Br2  3  0.0000  0.0000  0.0407  1
  Cl  Cl3  3  0.0000  0.0000  0.8667  1
]