data_[Ba12Ge4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6951]
_cell_length_b [10.8200]
_cell_length_c [7.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3GeO]
_chemical_formula_sum '[Ba12 Ge4 O4]'
_cell_volume [631.3551]
_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  0.2147  0.0411  0.7870  1
  Ba  Ba1  4  0.0189  0.2500  0.4213  1
  Ge  Ge2  4  0.0342  0.7500  0.0114  1
  O  O3  4  0.0000  0.0000  0.5000  1
]