data_[Cs3Ba6Ni6F27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9301]
_cell_length_b [5.9301]
_cell_length_c [21.6174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsBa2Ni2F9]
_chemical_formula_sum '[Cs3 Ba6 Ni6 F27]'
_cell_volume [658.3610]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2129  1.0
  Ba  Ba1  3  0.0000  0.0000  0.7941  1.0
  Ba  Ba2  3  0.0000  0.0000  0.9986  1.0
  Ni  Ni3  3  0.0000  0.0000  0.3873  1.0
  Ni  Ni4  3  0.0000  0.0000  0.6086  1.0
  F  F5  9  0.1668  0.3335  0.1001  1.0
  F  F6  9  0.1699  0.3398  0.5637  1.0
  F  F7  9  0.1729  0.3457  0.3357  1.0
]