data_[Ac12C2Br6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8313]
_cell_length_b [11.8344]
_cell_length_c [8.3167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6CBr3N2]
_chemical_formula_sum '[Ac12 C2 Br6 N4]'
_cell_volume [646.6147]
_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  8  0.2296  0.1680  0.1844  1
  Ac  Ac1  4  0.2252  0.5000  0.1840  1
  C  C2  2  0.0000  0.0000  0.0000  1
  Br  Br3  4  0.0000  0.1642  0.5000  1
  Br  Br4  2  0.0000  0.5000  0.5000  1
  N  N5  4  0.0000  0.3330  0.0000  1
]