data_[Zr4Cl4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [4.2048]
_cell_length_b [17.0050]
_cell_length_c [6.5246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [ZrClF4]
_chemical_formula_sum '[Zr4 Cl4 F16]'
_cell_volume [466.5191]
_cell_formula_units_Z [4]
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  4  0.0000  0.4167  0.2500  1
  Cl  Cl1  4  0.0000  0.1471  0.2500  1
  F  F2  8  0.0940  0.3369  0.4516  1
  F  F3  4  0.0000  0.0625  0.7500  1
  F  F4  4  0.0280  0.5000  0.0000  1
]