data_[Fe4Cu8B4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.1455]
_cell_length_b [9.7467]
_cell_length_c [12.1492]
_cell_angle_alpha [89.4287]
_cell_angle_beta [89.5384]
_cell_angle_gamma [81.5941]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeCu2BO5]
_chemical_formula_sum '[Fe4 Cu8 B4 O20]'
_cell_volume [368.4409]
_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
[
  Fe  Fe0  1  0.0095  0.9942  0.5035  1
  Fe  Fe1  1  0.0562  0.7659  0.1164  1
  Fe  Fe2  1  0.0840  0.2759  0.3794  1
  Fe  Fe3  1  0.9387  0.2350  0.8834  1
  Cu  Cu4  1  0.4340  0.4897  0.7771  1
  Cu  Cu5  1  0.4851  0.9950  0.7233  1
  Cu  Cu6  1  0.4931  0.5018  0.5017  1
  Cu  Cu7  1  0.4986  0.9999  0.0004  1
  Cu  Cu8  1  0.5247  0.0054  0.2787  1
  Cu  Cu9  1  0.5500  0.5094  0.2200  1
  Cu  Cu10  1  0.9341  0.7260  0.6188  1
  Cu  Cu11  1  0.9964  0.5008  0.9995  1
  B  B12  1  0.0378  0.2370  0.1349  1
  B  B13  1  0.0548  0.7341  0.3661  1
  B  B14  1  0.9471  0.2650  0.6342  1
  B  B15  1  0.9615  0.7637  0.8638  1
  O  O16  1  0.0402  0.1221  0.6325  1
  O  O17  1  0.0452  0.6199  0.8694  1
  O  O18  1  0.0494  0.1606  0.0398  1
  O  O19  1  0.0538  0.6580  0.4622  1
  O  O20  1  0.0960  0.1728  0.2369  1
  O  O21  1  0.1225  0.6694  0.2657  1
  O  O22  1  0.3878  0.3707  0.9125  1
  O  O23  1  0.4372  0.5916  0.6447  1
  O  O24  1  0.4899  0.0998  0.8568  1
  O  O25  1  0.4923  0.1092  0.4223  1
  O  O26  1  0.5070  0.9006  0.1447  1
  O  O27  1  0.5186  0.4008  0.3547  1
  O  O28  1  0.5504  0.8986  0.5773  1
  O  O29  1  0.6115  0.6303  0.0881  1
  O  O30  1  0.8773  0.3309  0.7336  1
  O  O31  1  0.9009  0.8280  0.7629  1
  O  O32  1  0.9283  0.3389  0.5359  1
  O  O33  1  0.9469  0.8402  0.9601  1
  O  O34  1  0.9601  0.3807  0.1312  1
  O  O35  1  0.9791  0.8782  0.3674  1
]