data_[Na4Ni4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6065]
_cell_length_b [7.7622]
_cell_length_c [5.4005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaNiF3]
_chemical_formula_sum '[Na4 Ni4 F12]'
_cell_volume [235.0256]
_cell_formula_units_Z [4]
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  4  0.0595  0.2500  0.9836  1.0
  Ni  Ni1  4  0.0000  0.0000  0.5000  1.0
  F  F2  8  0.2000  0.5545  0.1960  1.0
  F  F3  4  0.0365  0.7500  0.6049  1.0
]