data_[C1Br4]
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 [Pmm2]
_cell_length_a [3.5673]
_cell_length_b [19.3376]
_cell_length_c [7.4259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CBr4]
_chemical_formula_sum '[C1 Br4]'
_cell_volume [512.2558]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.7263  1
  Br  Br1  2  0.0000  0.3878  0.2512  1
  Br  Br2  1  0.0000  0.5000  0.9691  1
  Br  Br3  1  0.5000  0.5000  0.6056  1
]