data_[Ba16Ge4Sb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7697]
_cell_length_b [15.0940]
_cell_length_c [7.9484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba4GeSb]
_chemical_formula_sum '[Ba16 Ge4 Sb4]'
_cell_volume [1074.1262]
_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  0.1166  0.8270  0.0850  1.0
  Ba  Ba1  8  0.2071  0.4404  0.7796  1.0
  Ge  Ge2  4  0.0000  0.0011  0.2500  1.0
  Sb  Sb3  4  0.0000  0.3644  0.2500  1.0
]