data_[Zr2B4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0719]
_cell_length_b [5.5010]
_cell_length_c [5.5076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrB2F8]
_chemical_formula_sum '[Zr2 B4 F16]'
_cell_volume [292.2681]
_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  0.0000  0.0000  1
  B  B1  4  0.1890  0.0000  0.6756  1
  F  F2  8  0.1274  0.2055  0.7626  1
  F  F3  4  0.1472  0.0000  0.4029  1
  F  F4  4  0.1692  0.5000  0.2344  1
]