data_[Zr4Cr8F44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.4681]
_cell_length_b [8.4681]
_cell_length_c [10.0357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [ZrCr2F11]
_chemical_formula_sum '[Zr4 Cr8 F44]'
_cell_volume [719.6450]
_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  0.0000  0.2500  1
  Cr  Cr1  8  0.1648  0.3352  0.0000  1
  F  F2  32  0.0596  0.2084  0.8641  1
  F  F3  8  0.1885  0.3115  0.5000  1
  F  F4  4  0.0000  0.5000  0.0000  1
]