data_[Ba8Cu20F56]
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 [C2/c]
_cell_length_a [18.4646]
_cell_length_b [6.7045]
_cell_length_c [10.4809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Cu5F14]
_chemical_formula_sum '[Ba8 Cu20 F56]'
_cell_volume [1161.8309]
_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  8  0.1637  0.3853  0.1334  1
  Cu  Cu1  8  0.0347  0.1430  0.6393  1
  Cu  Cu2  8  0.1729  0.1188  0.4906  1
  Cu  Cu3  4  0.0000  0.3523  0.2500  1
  F  F4  8  0.0322  0.4313  0.6430  1
  F  F5  8  0.0355  0.1488  0.1342  1
  F  F6  8  0.0770  0.1322  0.8909  1
  F  F7  8  0.1105  0.3556  0.3973  1
  F  F8  8  0.1410  0.1651  0.6434  1
  F  F9  8  0.2215  0.1321  0.3631  1
  F  F10  8  0.2478  0.0783  0.1052  1
]