data_[Zr2Cu2O6F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9519]
_cell_length_b [6.6134]
_cell_length_c [6.7799]
_cell_angle_alpha [106.6616]
_cell_angle_beta [105.5121]
_cell_angle_gamma [104.9123]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrCuO3F]
_chemical_formula_sum '[Zr2 Cu2 O6 F2]'
_cell_volume [152.4898]
_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  0.3641  0.2324  0.0243  1.0
  Cu  Cu1  2  0.2852  0.1970  0.5456  1.0
  O  O2  2  0.0234  0.9141  0.3241  1.0
  O  O3  2  0.1733  0.8603  0.9575  1.0
  O  O4  2  0.4666  0.5827  0.1775  1.0
  F  F5  2  0.4333  0.7059  0.6148  1.0
]