data_[Ba4Zn12]
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 [Cmcm]
_cell_length_a [4.2811]
_cell_length_b [12.2216]
_cell_length_c [7.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaZn3]
_chemical_formula_sum '[Ba4 Zn12]'
_cell_volume [396.1093]
_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  4  0.0000  0.4658  0.7500  1.0
  Zn  Zn1  8  0.0000  0.1803  0.5663  1.0
  Zn  Zn2  4  0.0000  0.2614  0.2500  1.0
]