data_[Ba4Ni4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmc2_1]
_cell_length_a [4.2043]
_cell_length_b [14.7731]
_cell_length_c [5.9088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaNiF4]
_chemical_formula_sum '[Ba4 Ni4 F16]'
_cell_volume [366.9950]
_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
[
  Ba  Ba0  4  0.0000  0.1472  0.4583  1.0
  Ni  Ni1  4  0.0000  0.4137  0.5004  1.0
  F  F2  4  0.0000  0.0789  0.0106  1.0
  F  F3  4  0.0000  0.3021  0.6933  1.0
  F  F4  4  0.0000  0.3360  0.2280  1.0
  F  F5  4  0.0000  0.4719  0.8192  1.0
]