data_[Ba4Cu4C4O12F8]
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
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.8432]
_cell_length_b [8.4471]
_cell_length_c [9.4756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BaCuCO3F2]
_chemical_formula_sum '[Ba4 Cu4 C4 O12 F8]'
_cell_volume [387.6530]
_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  0.2286  0.7500  0.0000  1
  Cu  Cu1  4  0.2552  0.0876  0.7500  1
  C  C2  4  0.2921  0.0833  0.2500  1
  O  O3  4  0.1151  0.1973  0.2500  1
  O  O4  4  0.2132  0.5601  0.7500  1
  O  O5  4  0.4454  0.6176  0.2500  1
  F  F6  8  0.2600  0.0849  0.5431  1
]