data_[Ac21Fe3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.1194]
_cell_length_b [16.1194]
_cell_length_c [11.6646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ac7FeBr12]
_chemical_formula_sum '[Ac21 Fe3 Br36]'
_cell_volume [2624.8126]
_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  18  0.0333  0.8714  0.8603  1
  Ac  Ac1  3  0.0000  0.0000  0.5000  1
  Fe  Fe2  3  0.0000  0.0000  0.0000  1
  Br  Br3  18  0.0220  0.4440  0.6520  1
  Br  Br4  18  0.0363  0.8748  0.3339  1
]