data_[Na6Ca3Ni9F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3640]
_cell_length_b [7.3640]
_cell_length_c [15.6478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na2CaNi3F12]
_chemical_formula_sum '[Na6 Ca3 Ni9 F36]'
_cell_volume [734.8761]
_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
[
  Na  Na0  6  0.0000  0.0000  0.3671  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  Ni  Ni2  9  0.0000  0.5000  0.5000  1
  F  F3  18  0.0402  0.5201  0.3799  1
  F  F4  18  0.0797  0.5398  0.8097  1
]