data_[Cs6Zr2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [8.9463]
_cell_length_b [12.3312]
_cell_length_c [6.5072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3ZrF6]
_chemical_formula_sum '[Cs6 Zr2 F12]'
_cell_volume [543.8077]
_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
[
  Cs  Cs0  4  0.0000  0.2263  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.0000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.0000  1.0
  F  F3  8  0.1931  0.8860  0.0482  1.0
  F  F4  4  0.1544  0.0000  0.4158  1.0
]