data_[Cs12K6Zr6F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.9693]
_cell_length_b [6.9693]
_cell_length_c [32.8962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2KZrF6]
_chemical_formula_sum '[Cs12 K6 Zr6 F36]'
_cell_volume [1383.7457]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1291  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2663  1.0
  K  K2  6  0.0000  0.0000  0.3993  1.0
  Zr  Zr3  3  -0.0000  -0.0000  0.5000  1.0
  Zr  Zr4  3  0.0000  0.0000  0.0000  1.0
  F  F5  18  0.0288  0.5144  0.1327  1.0
  F  F6  18  0.0605  0.5302  0.7070  1.0
]