data_[Cu1P12Pb19O50]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6265]
_cell_length_b [9.6950]
_cell_length_c [14.6402]
_cell_angle_alpha [90.1241]
_cell_angle_beta [90.5679]
_cell_angle_gamma [119.6720]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuP12Pb19O50]
_chemical_formula_sum '[Cu1 P12 Pb19 O50]'
_cell_volume [1187.0867]
_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
[
  Cu  Cu0  1  0.2141  0.9617  0.6614  1
  P  P1  1  0.0197  0.6238  0.6323  1
  P  P2  1  0.0207  0.6246  0.1202  1
  P  P3  1  0.3734  0.3973  0.6245  1
  P  P4  1  0.3767  0.3978  0.1192  1
  P  P5  1  0.3905  0.0176  0.8717  1
  P  P6  1  0.4103  0.0324  0.3661  1
  P  P7  1  0.5838  0.9758  0.6335  1
  P  P8  1  0.6036  0.9811  0.1200  1
  P  P9  1  0.6197  0.6009  0.8766  1
  P  P10  1  0.6332  0.6070  0.3739  1
  P  P11  1  0.9782  0.3744  0.8806  1
  P  P12  1  0.9788  0.3749  0.3749  1
  Pb  Pb13  1  0.0002  0.7565  0.8727  1
  Pb  Pb14  1  0.0055  0.2155  0.6282  1
  Pb  Pb15  1  0.0189  0.7833  0.3763  1
  Pb  Pb16  1  0.2290  0.2337  0.3729  1
  Pb  Pb17  1  0.2314  0.2372  0.8619  1
  Pb  Pb18  1  0.2413  0.0060  0.1313  1
  Pb  Pb19  1  0.3268  0.6592  0.7454  1
  Pb  Pb20  1  0.3320  0.6626  0.2499  1
  Pb  Pb21  1  0.3336  0.6670  0.9983  1
  Pb  Pb22  1  0.3450  0.6838  0.4987  1
  Pb  Pb23  1  0.6530  0.3151  0.5039  1
  Pb  Pb24  1  0.6601  0.3313  0.0004  1
  Pb  Pb25  1  0.6695  0.3397  0.7475  1
  Pb  Pb26  1  0.6760  0.3402  0.2556  1
  Pb  Pb27  1  0.7520  0.9956  0.8699  1
  Pb  Pb28  1  0.7636  0.7574  0.1310  1
  Pb  Pb29  1  0.7761  0.9916  0.3684  1
  Pb  Pb30  1  0.7837  0.7762  0.6271  1
  Pb  Pb31  1  0.9975  0.2393  0.1295  1
  O  O32  1  0.0090  0.9975  0.3213  1
  O  O33  1  0.0420  0.0036  0.6787  1
  O  O34  1  0.0703  0.6764  0.7334  1
  O  O35  1  0.0758  0.7771  0.5738  1
  O  O36  1  0.0840  0.7365  0.0368  1
  O  O37  1  0.0845  0.7319  0.2070  1
  O  O38  1  0.0907  0.5100  0.1178  1
  O  O39  1  0.1005  0.5279  0.6019  1
  O  O40  1  0.1600  0.4964  0.3708  1
  O  O41  1  0.1632  0.4753  0.8780  1
  O  O42  1  0.2513  0.3239  0.5448  1
  O  O43  1  0.2640  0.3490  0.0347  1
  O  O44  1  0.2711  0.3576  0.2056  1
  O  O45  1  0.2719  0.3675  0.7139  1
  O  O46  1  0.3115  0.8345  0.8738  1
  O  O47  1  0.3380  0.0735  0.7842  1
  O  O48  1  0.3407  0.0774  0.4481  1
  O  O49  1  0.3414  0.0820  0.9551  1
  O  O50  1  0.3423  0.8507  0.3626  1
  O  O51  1  0.3677  0.0927  0.2769  1
  O  O52  1  0.3984  0.9050  0.6340  1
  O  O53  1  0.4187  0.9113  0.1190  1
  O  O54  1  0.4731  0.5799  0.6125  1
  O  O55  1  0.4738  0.3095  0.1215  1
  O  O56  1  0.4806  0.3220  0.6324  1
  O  O57  1  0.4922  0.5813  0.1177  1
  O  O58  1  0.5059  0.4172  0.8752  1
  O  O59  1  0.5104  0.6661  0.3691  1
  O  O60  1  0.5211  0.6877  0.8765  1
  O  O61  1  0.5453  0.4250  0.3874  1
  O  O62  1  0.5766  0.0943  0.8728  1
  O  O63  1  0.5958  0.1208  0.3732  1
  O  O64  1  0.6324  0.9184  0.5467  1
  O  O65  1  0.6343  0.9102  0.7176  1
  O  O66  1  0.6495  0.9181  0.0345  1
  O  O67  1  0.6509  0.9164  0.2049  1
  O  O68  1  0.6733  0.1591  0.6368  1
  O  O69  1  0.6904  0.1648  0.1224  1
  O  O70  1  0.7291  0.6486  0.7915  1
  O  O71  1  0.7296  0.6434  0.2834  1
  O  O72  1  0.7300  0.6458  0.9623  1
  O  O73  1  0.7556  0.6964  0.4520  1
  O  O74  1  0.8341  0.5229  0.6254  1
  O  O75  1  0.8356  0.5274  0.1202  1
  O  O76  1  0.8824  0.4617  0.3911  1
  O  O77  1  0.9038  0.4846  0.8901  1
  O  O78  1  0.9143  0.2713  0.7924  1
  O  O79  1  0.9189  0.2815  0.2820  1
  O  O80  1  0.9204  0.2578  0.9623  1
  O  O81  1  0.9455  0.2495  0.4498  1
]