data_[Ba16In2Ge4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.4832]
_cell_length_b [5.8169]
_cell_length_c [8.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8InGe2]
_chemical_formula_sum '[Ba16 In2 Ge4]'
_cell_volume [986.1207]
_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  0.0415  0.0000  0.7931  1.0
  Ba  Ba1  4  0.0926  0.5000  0.4465  1.0
  Ba  Ba2  4  0.1700  0.5000  0.9593  1.0
  Ba  Ba3  4  0.2056  0.0000  0.3264  1.0
  In  In4  2  0.0000  0.5000  0.0000  1.0
  Ge  Ge5  4  0.1943  0.0000  0.7210  1.0
]