data_[Sn4Ge4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0012]
_cell_length_b [5.8911]
_cell_length_c [9.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnGeBr4]
_chemical_formula_sum '[Sn4 Ge4 Br16]'
_cell_volume [957.3595]
_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
[
  Sn  Sn0  4  0.2170  0.0000  0.3031  1.0
  Ge  Ge1  4  0.0997  0.0000  0.7048  1.0
  Br  Br2  4  0.0480  0.0000  0.3566  1.0
  Br  Br3  4  0.1258  0.5000  0.6937  1.0
  Br  Br4  4  0.1349  0.0000  0.9874  1.0
  Br  Br5  4  0.2221  0.5000  0.3480  1.0
]