data_[Ba6Zr6]
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 [12.4156]
_cell_length_b [12.4156]
_cell_length_c [3.4266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BaZr]
_chemical_formula_sum '[Ba6 Zr6]'
_cell_volume [457.4350]
_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  6  0.0523  0.7300  0.7500  1
  Zr  Zr1  6  0.1858  0.5508  0.7500  1
]