data_[Ba2Ge2Br8]
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 [P2_1/m]
_cell_length_a [6.2135]
_cell_length_b [10.4566]
_cell_length_c [8.7997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaGeBr4]
_chemical_formula_sum '[Ba2 Ge2 Br8]'
_cell_volume [546.0198]
_cell_formula_units_Z [2]
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  2  0.0515  0.7500  0.6266  1.0
  Ge  Ge1  2  0.1786  0.2500  0.9225  1.0
  Br  Br2  4  0.0787  0.0702  0.7021  1.0
  Br  Br3  2  0.1976  0.7500  0.0260  1.0
  Br  Br4  2  0.4126  0.2500  0.2901  1.0
]