data_[C2Br4O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.6584]
_cell_length_b [18.2830]
_cell_length_c [9.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CBr2O]
_chemical_formula_sum '[C2 Br4 O2]'
_cell_volume [785.6549]
_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  0.6949  0.4993  0.9894  1
  Br  Br1  2  0.5092  0.4144  0.3985  1
  Br  Br2  2  0.5272  0.4102  0.9023  1
  O  O3  2  0.8906  0.4991  0.5880  1
]