data_[Zr2O4F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3329]
_cell_length_b [5.3740]
_cell_length_c [5.3880]
_cell_angle_alpha [85.3054]
_cell_angle_beta [61.1076]
_cell_angle_gamma [61.4484]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrO2F]
_chemical_formula_sum '[Zr2 O4 F2]'
_cell_volume [116.5002]
_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  0.3960  0.8508  0.3091  1
  Zr  Zr1  1  0.4527  0.3488  0.7552  1
  O  O2  1  0.3282  0.5312  0.4707  1
  O  O3  1  0.4210  0.9552  0.6942  1
  O  O4  1  0.4333  0.7464  0.8909  1
  O  O5  1  0.9362  0.1626  0.4856  1
  F  F6  1  0.5785  0.1142  0.0560  1
  F  F7  1  0.9390  0.5634  0.0959  1
]