data_[Zr2O4]
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 [Pmm2]
_cell_length_a [3.4714]
_cell_length_b [5.7118]
_cell_length_c [4.0071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr2 O4]'
_cell_volume [79.4521]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.2177  1
  Zr  Zr1  1  0.5000  0.5000  0.8359  1
  O  O2  2  0.5000  0.2379  0.1759  1
  O  O3  1  0.0000  0.0000  0.7073  1
  O  O4  1  0.0000  0.5000  0.6065  1
]