data_[La20Cu9O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9435]
_cell_length_b [10.3655]
_cell_length_c [11.6872]
_cell_angle_alpha [100.0103]
_cell_angle_beta [109.6808]
_cell_angle_gamma [103.7089]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La20Cu9O40]
_chemical_formula_sum '[La20 Cu9 O40]'
_cell_volume [952.2331]
_cell_formula_units_Z [1]
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
[
  La  La0  2  0.0794  0.3863  0.9110  1
  La  La1  2  0.0915  0.8898  0.4203  1
  La  La2  2  0.1201  0.5098  0.3835  1
  La  La3  2  0.1222  0.0143  0.8888  1
  La  La4  2  0.2767  0.7861  0.7127  1
  La  La5  2  0.2966  0.2973  0.2291  1
  La  La6  2  0.3118  0.9112  0.1813  1
  La  La7  2  0.3264  0.4177  0.6812  1
  La  La8  2  0.4800  0.1961  0.5115  1
  La  La9  2  0.4900  0.6898  0.0199  1
  Cu  Cu10  2  0.0991  0.1995  0.4001  1
  Cu  Cu11  2  0.0995  0.6994  0.8998  1
  Cu  Cu12  2  0.2993  0.6002  0.1998  1
  Cu  Cu13  2  0.2995  0.0999  0.6990  1
  Cu  Cu14  1  0.5000  0.0000  0.0000  1
  O  O15  2  0.0059  0.2437  0.2464  1
  O  O16  2  0.0146  0.8552  0.0267  1
  O  O17  2  0.0367  0.6600  0.5042  1
  O  O18  2  0.0928  0.9552  0.6540  1
  O  O19  2  0.1051  0.4444  0.1456  1
  O  O20  2  0.1647  0.7412  0.2942  1
  O  O21  2  0.1882  0.5452  0.7749  1
  O  O22  2  0.1953  0.1571  0.5537  1
  O  O23  2  0.2054  0.6435  0.0470  1
  O  O24  2  0.2118  0.2525  0.8258  1
  O  O25  2  0.2341  0.0589  0.3044  1
  O  O26  2  0.2891  0.3506  0.4516  1
  O  O27  2  0.3044  0.8441  0.9454  1
  O  O28  2  0.3658  0.1403  0.0955  1
  O  O29  2  0.3859  0.9432  0.5746  1
  O  O30  2  0.3926  0.5564  0.3498  1
  O  O31  2  0.4045  0.0440  0.8456  1
  O  O32  2  0.4100  0.6569  0.6272  1
  O  O33  2  0.4339  0.4596  0.1034  1
  O  O34  2  0.4953  0.7549  0.2549  1
]