data_[Ba4Zn4]
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 [P-6m2]
_cell_length_a [7.8640]
_cell_length_b [7.8640]
_cell_length_c [4.7892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaZn]
_chemical_formula_sum '[Ba4 Zn4]'
_cell_volume [256.4955]
_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  3  0.3702  0.1851  0.5000  1
  Ba  Ba1  1  0.0000  0.0000  0.0000  1
  Zn  Zn2  3  0.1044  0.5522  0.0000  1
  Zn  Zn3  1  0.3333  0.6667  0.5000  1
]