data_[Ba16Sn4Ge2]
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 [C2/m]
_cell_length_a [21.9515]
_cell_length_b [5.8591]
_cell_length_c [8.0523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Sn2Ge]
_chemical_formula_sum '[Ba16 Sn4 Ge2]'
_cell_volume [999.0990]
_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  4  0.0282  0.0000  0.7971  1.0
  Ba  Ba1  4  0.0919  0.5000  0.4239  1.0
  Ba  Ba2  4  0.1558  0.5000  0.9560  1.0
  Ba  Ba3  4  0.2143  0.0000  0.3044  1.0
  Sn  Sn4  4  0.1863  0.0000  0.7207  1.0
  Ge  Ge5  2  0.0000  0.5000  0.0000  1.0
]