data_[Ba2Ge6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1288]
_cell_length_b [4.0382]
_cell_length_c [13.1043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaGe3]
_chemical_formula_sum '[Ba2 Ge6]'
_cell_volume [215.8527]
_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  0.4028  0.2500  0.8120  1
  Ge  Ge1  2  0.0466  0.2500  0.0541  1
  Ge  Ge2  2  0.2008  0.7500  0.3998  1
  Ge  Ge3  2  0.2923  0.7500  0.5930  1
]