data_[Ba16Zn2Ge4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.6135]
_cell_length_b [5.6555]
_cell_length_c [8.0306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8ZnGe2]
_chemical_formula_sum '[Ba16 Zn2 Ge4]'
_cell_volume [953.7671]
_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  0.0398  0.0000  0.7967  1.0
  Ba  Ba1  4  0.0928  0.5000  0.4441  1.0
  Ba  Ba2  4  0.1675  0.5000  0.9631  1.0
  Ba  Ba3  4  0.2088  0.0000  0.3266  1.0
  Zn  Zn4  2  0.0000  0.5000  0.0000  1.0
  Ge  Ge5  4  0.1929  0.0000  0.7264  1.0
]