data_[Ba12Al4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7352]
_cell_length_b [4.6215]
_cell_length_c [12.4813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3AlGe2]
_chemical_formula_sum '[Ba12 Al4 Ge8]'
_cell_volume [958.9068]
_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  4  0.0500  0.0000  0.2600  1
  Ba  Ba1  4  0.1530  0.5000  0.9950  1
  Ba  Ba2  4  0.2111  0.0000  0.6169  1
  Al  Al3  4  0.0722  0.5000  0.6591  1
  Ge  Ge4  4  0.0884  0.5000  0.4613  1
  Ge  Ge5  4  0.1351  0.0000  0.7995  1
]