data_[Zr2Cu4F16]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [5.2735]
_cell_length_b [5.5234]
_cell_length_c [10.0047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [ZrCu2F8]
_chemical_formula_sum '[Zr2 Cu4 F16]'
_cell_volume [291.4152]
_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  0.0000  0.5000  0.0000  1.0
  Cu  Cu1  4  0.0000  0.0000  0.2332  1.0
  F  F2  8  0.1676  0.8014  0.8963  1.0
  F  F3  8  0.2187  0.1407  0.3662  1.0
]