data_[Si6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4269]
_cell_length_b [3.8265]
_cell_length_c [9.2506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SiBr]
_chemical_formula_sum '[Si6 Br6]'
_cell_volume [368.2838]
_cell_formula_units_Z [6]
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
[
  Si  Si0  2  0.1034  0.0000  0.1784  1
  Si  Si1  2  0.3654  0.5000  0.0886  1
  Si  Si2  2  0.3806  0.0000  0.9370  1
  Br  Br3  2  0.0723  0.5000  0.3588  1
  Br  Br4  2  0.1002  0.5000  0.9042  1
  Br  Br5  2  0.3114  0.0000  0.6998  1
]