data_[C2Br8]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [12.5971]
_cell_length_b [12.5971]
_cell_length_c [17.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [CBr4]
_chemical_formula_sum '[C2 Br8]'
_cell_volume [2419.8646]
_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  0.3333  0.6667  0.5003  1
  Br  Br1  6  0.1883  0.6689  0.4629  1
  Br  Br2  2  0.3333  0.6667  0.6110  1
]