data_[Ge12I20Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.2278]
_cell_length_b [29.8958]
_cell_length_c [4.3624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ge3I5Br]
_chemical_formula_sum '[Ge12 I20 Br4]'
_cell_volume [1333.8977]
_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  0.0000  0.1679  0.5000  1
  Ge  Ge1  4  0.0000  0.3400  0.0000  1
  Ge  Ge2  2  0.0000  0.0000  0.0000  1
  Ge  Ge3  2  0.0000  0.5000  0.5000  1
  I  I4  8  0.2024  0.1666  0.0000  1
  I  I5  4  0.0000  0.0683  0.5000  1
  I  I6  4  0.0000  0.2711  0.5000  1
  I  I7  4  0.2023  0.5000  0.0000  1
  Br  Br8  4  0.0000  0.4030  0.5000  1
]