data_[Ba8Ga8Ge4]
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 [12.8436]
_cell_length_b [4.4329]
_cell_length_c [11.9671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ga2Ge]
_chemical_formula_sum '[Ba8 Ga8 Ge4]'
_cell_volume [634.4799]
_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  4  0.1019  0.0000  0.8984  1.0
  Ba  Ba1  4  0.2106  0.5000  0.6405  1.0
  Ga  Ga2  4  0.0276  0.0000  0.4104  1.0
  Ga  Ga3  4  0.1200  0.5000  0.1277  1.0
  Ge  Ge4  4  0.0670  0.5000  0.3197  1.0
]