data_[Ba4Cu4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3686]
_cell_length_b [14.4815]
_cell_length_c [5.7611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaCuF4]
_chemical_formula_sum '[Ba4 Cu4 F16]'
_cell_volume [364.4740]
_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  0.1418  0.9974  1.0
  Cu  Cu1  4  0.0000  0.4102  0.0307  1.0
  F  F2  4  0.0000  0.0786  0.5340  1.0
  F  F3  4  0.0000  0.3018  0.2370  1.0
  F  F4  4  0.0000  0.3297  0.7555  1.0
  F  F5  4  0.0000  0.4774  0.3384  1.0
]