data_[Ba4Zr2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8891]
_cell_length_b [4.0657]
_cell_length_c [5.4226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2ZrF8]
_chemical_formula_sum '[Ba4 Zr2 F16]'
_cell_volume [355.5063]
_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
[
  Ba  Ba0  4  0.1652  0.0000  0.6689  1
  Zr  Zr1  2  0.0000  0.5000  0.0000  1
  F  F2  4  0.0091  0.0000  0.7973  1
  F  F3  4  0.0879  0.5000  0.3572  1
  F  F4  4  0.1083  0.5000  0.8991  1
  F  F5  4  0.2307  0.0000  0.2470  1
]