data_[Ba6Zr8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.6456]
_cell_length_b [9.6456]
_cell_length_c [5.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Zr4]
_chemical_formula_sum '[Ba6 Zr8]'
_cell_volume [457.1071]
_cell_formula_units_Z [2]
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  6  0.0896  0.4572  0.2500  1
  Zr  Zr1  6  0.0542  0.2027  0.7500  1
  Zr  Zr2  2  0.3333  0.6667  0.7500  1
]