data_[Ba12Ge4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5096]
_cell_length_b [14.4569]
_cell_length_c [8.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3GeBr2]
_chemical_formula_sum '[Ba12 Ge4 Br8]'
_cell_volume [967.9918]
_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
[
  Ba  Ba0  8  0.2212  0.4260  0.5021  1.0
  Ba  Ba1  4  0.2500  0.2500  0.0000  1.0
  Ge  Ge2  4  0.0000  0.4087  0.7500  1.0
  Br  Br3  4  0.0000  0.0825  0.7500  1.0
  Br  Br4  4  0.0000  0.2450  0.2500  1.0
]