data_[Ba24Sn4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9400]
_cell_length_b [11.6514]
_cell_length_c [11.9183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba6SnGe2]
_chemical_formula_sum '[Ba24 Sn4 Ge8]'
_cell_volume [1519.1752]
_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  0.0000  0.1987  0.2285  1.0
  Ba  Ba1  8  0.1956  0.5000  0.1725  1.0
  Ba  Ba2  8  0.2149  0.3203  0.5000  1.0
  Sn  Sn3  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn4  2  0.0000  0.0000  0.5000  1.0
  Ge  Ge5  4  0.0000  0.3741  0.0000  1.0
  Ge  Ge6  4  0.0000  0.5000  0.3899  1.0
]