data_[Ba8Sn16Ge8]
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 [5.1443]
_cell_length_b [10.5119]
_cell_length_c [18.6798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSn2Ge]
_chemical_formula_sum '[Ba8 Sn16 Ge8]'
_cell_volume [1010.1464]
_cell_formula_units_Z [8]
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  0.0000  0.0000  0.2943  1
  Ba  Ba1  4  0.0000  0.2408  0.5000  1
  Sn  Sn2  8  0.0000  0.3500  0.3079  1
  Sn  Sn3  4  0.0000  0.0000  0.0806  1
  Sn  Sn4  4  0.0000  0.5000  0.0774  1
  Ge  Ge5  8  0.0000  0.2555  0.1469  1
]