data_[Ge4Sb4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1790]
_cell_length_b [13.8717]
_cell_length_c [12.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GeSbBr5]
_chemical_formula_sum '[Ge4 Sb4 Br20]'
_cell_volume [1215.2965]
_cell_formula_units_Z [4]
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
[
  Ge  Ge0  4  0.0659  0.7458  0.9571  1
  Sb  Sb1  4  0.2291  0.5403  0.3131  1
  Br  Br2  4  0.1436  0.0619  0.2956  1
  Br  Br3  4  0.2155  0.1601  0.7380  1
  Br  Br4  4  0.2487  0.6024  0.0859  1
  Br  Br5  4  0.2832  0.0102  0.0267  1
  Br  Br6  4  0.3013  0.7387  0.3847  1
]