data_[K4Ni4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6156]
_cell_length_b [5.3975]
_cell_length_c [7.5129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNiF3]
_chemical_formula_sum '[K4 Ni4 F12]'
_cell_volume [286.2011]
_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
[
  K  K0  4  0.3836  0.2295  0.3759  1.0
  Ni  Ni1  4  0.0801  0.7397  0.6132  1.0
  F  F2  4  0.0581  0.5677  0.8591  1.0
  F  F3  4  0.1709  0.0839  0.0383  1.0
  F  F4  4  0.3479  0.6796  0.2631  1.0
]