data_[Ba4Fe4Cu4F28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.5374]
_cell_length_b [9.8249]
_cell_length_c [5.5414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaFeCuF7]
_chemical_formula_sum '[Ba4 Fe4 Cu4 F28]'
_cell_volume [502.9653]
_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  0.0057  0.3123  0.7407  1
  Fe  Fe1  4  0.1911  0.1100  0.3822  1
  Cu  Cu2  4  0.3147  0.3967  0.6107  1
  F  F3  4  0.1212  0.0509  0.9913  1
  F  F4  4  0.1262  0.4565  0.5027  1
  F  F5  4  0.2424  0.1959  0.7271  1
  F  F6  4  0.2468  0.2799  0.2583  1
  F  F7  4  0.3740  0.0426  0.4777  1
  F  F8  4  0.3762  0.4304  0.9938  1
  F  F9  4  0.4990  0.3058  0.7288  1
]