data_[Ba4Nb4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0384]
_cell_length_b [20.8535]
_cell_length_c [3.4457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaNbF]
_chemical_formula_sum '[Ba4 Nb4 F4]'
_cell_volume [290.1780]
_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  0.1609  0.5060  1
  Nb  Nb1  2  0.0000  0.0000  0.8996  1
  Nb  Nb2  2  0.0000  0.5000  0.8899  1
  F  F3  4  0.0000  0.2972  0.5057  1
]