data_[Ba6Na6Ge6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [14.3051]
_cell_length_b [5.0894]
_cell_length_c [8.2883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaNaGe]
_chemical_formula_sum '[Ba6 Na6 Ge6]'
_cell_volume [603.4279]
_cell_formula_units_Z [6]
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  0.0457  0.0000  0.7735  1.0
  Ba  Ba1  2  0.2500  0.0000  0.1369  1.0
  Na  Na2  4  0.1377  0.5000  0.4248  1.0
  Na  Na3  2  0.2500  0.5000  0.7868  1.0
  Ge  Ge4  4  0.0843  0.5000  0.0491  1.0
  Ge  Ge5  2  0.2500  0.0000  0.5535  1.0
]