data_[Ba1Na2Cu1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7472]
_cell_length_b [5.2299]
_cell_length_c [6.9050]
_cell_angle_alpha [89.2033]
_cell_angle_beta [72.3982]
_cell_angle_gamma [85.6761]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNa2CuF8]
_chemical_formula_sum '[Ba1 Na2 Cu1 F8]'
_cell_volume [162.9365]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.5000  1.0
  Na  Na1  2  0.1554  0.4852  0.1986  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.0945  0.0122  0.2587  1.0
  F  F4  2  0.2425  0.2620  0.8849  1.0
  F  F5  2  0.2537  0.5057  0.4960  1.0
  F  F6  2  0.3139  0.7531  0.8887  1.0
]