data_[Ba2Cu2H4F16]
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
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1099]
_cell_length_b [7.6392]
_cell_length_c [8.4873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCuH2F8]
_chemical_formula_sum '[Ba2 Cu2 H4 F16]'
_cell_volume [328.6987]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  2  0.0000  0.0000  0.0000  1.0
  H  H2  4  0.0033  0.5000  0.8035  1.0
  F  F3  4  0.0000  0.2287  0.0000  1.0
  F  F4  4  0.0000  0.3467  0.5000  1.0
  F  F5  4  0.1919  0.5000  0.2083  1.0
  F  F6  4  0.2110  0.0000  0.1890  1.0
]