data_[Ba6Ga16Ge6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5042]
_cell_length_b [4.3963]
_cell_length_c [9.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Ga8Ge3]
_chemical_formula_sum '[Ba6 Ga16 Ge6]'
_cell_volume [711.9351]
_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  0.2079  0.5000  0.6747  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Ga  Ga2  4  0.0230  0.5000  0.7067  1
  Ga  Ga3  4  0.1179  0.0000  0.4014  1
  Ga  Ga4  4  0.1214  0.5000  0.2696  1
  Ga  Ga5  4  0.1743  0.0000  0.9084  1
  Ge  Ge6  4  0.1656  0.5000  0.0483  1
  Ge  Ge7  2  0.0000  0.0000  0.5000  1
]