data_[Zr2Ti2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6899]
_cell_length_b [4.8193]
_cell_length_c [5.7045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrTiO4]
_chemical_formula_sum '[Zr2 Ti2 O8]'
_cell_volume [143.8044]
_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  2  0.5000  0.0000  0.5000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  O  O2  4  0.1374  0.7038  0.8308  1.0
  O  O3  4  0.3352  0.1786  0.1343  1.0
]