data_[C4Br2N2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5171]
_cell_length_b [6.3056]
_cell_length_c [8.6014]
_cell_angle_alpha [110.9488]
_cell_angle_beta [98.0457]
_cell_angle_gamma [98.5553]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C2BrNO]
_chemical_formula_sum '[C4 Br2 N2 O2]'
_cell_volume [221.2500]
_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
[
  C  C0  2  0.1729  0.0122  0.3103  1
  C  C1  2  0.3537  0.2980  0.2261  1
  Br  Br2  2  0.2269  0.8176  0.2504  1
  N  N3  2  0.4989  0.5274  0.1583  1
  O  O4  2  0.0115  0.9131  0.4039  1
]