data_[Zr12O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.6827]
_cell_length_b [5.6827]
_cell_length_c [10.5254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [Zr2O]
_chemical_formula_sum '[Zr12 O6]'
_cell_volume [294.3628]
_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
[
  Zr  Zr0  6  0.0081  0.3328  0.1288  1.0
  Zr  Zr1  6  0.3338  0.0002  0.6262  1.0
  O  O2  2  0.0000  0.0000  0.2572  1.0
  O  O3  1  0.0000  0.0000  0.0000  1.0
  O  O4  1  0.3333  0.6667  0.0000  1.0
  O  O5  1  0.3333  0.6667  0.5000  1.0
  O  O6  1  0.6667  0.3333  0.5000  1.0
]