data_[Ac12H4N8]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8958]
_cell_length_b [14.3555]
_cell_length_c [11.2310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ac3HN2]
_chemical_formula_sum '[Ac12 H4 N8]'
_cell_volume [628.1074]
_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
[
  Ac  Ac0  8  0.0000  0.3949  0.0848  1
  Ac  Ac1  4  0.0000  0.0986  0.2500  1
  H  H2  4  0.0000  0.1503  0.7500  1
  N  N3  4  0.0000  0.0000  0.0000  1
  N  N4  4  0.0000  0.4942  0.7500  1
]