data_[Ba6Zn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.2435]
_cell_length_b [4.6488]
_cell_length_c [8.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaZn]
_chemical_formula_sum '[Ba6 Zn6]'
_cell_volume [462.3454]
_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  2  0.0675  0.0000  0.9957  1.0
  Ba  Ba1  2  0.2378  0.0000  0.6567  1.0
  Ba  Ba2  2  0.4326  0.0000  0.3014  1.0
  Zn  Zn3  2  0.2272  0.5000  0.3091  1.0
  Zn  Zn4  2  0.2755  0.5000  0.9904  1.0
  Zn  Zn5  2  0.4262  0.5000  0.5800  1.0
]