data_[Ba36Na18Zn3]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.0000]
_cell_length_b [14.0000]
_cell_length_c [17.6156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12Na6Zn]
_chemical_formula_sum '[Ba36 Na18 Zn3]'
_cell_volume [2990.0904]
_cell_formula_units_Z [3]
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  18  0.0335  0.8508  0.8298  1.0
  Ba  Ba1  18  0.0536  0.2067  0.4046  1.0
  Na  Na2  18  0.0380  0.6009  0.7062  1.0
  Zn  Zn3  3  0.0000  0.0000  0.0000  1.0
]