data_[Th2Zr2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Zr  1.3300  1.5500  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0864]
_cell_length_b [5.1865]
_cell_length_c [6.1384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThZrO4]
_chemical_formula_sum '[Th2 Zr2 O8]'
_cell_volume [182.6326]
_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
[
  Th  Th0  2  0.0000  0.0000  0.0000  1
  Zr  Zr1  2  0.5000  0.0000  0.5000  1
  O  O2  4  0.1648  0.1649  0.3685  1
  O  O3  4  0.3648  0.7094  0.6784  1
]