data_[Si12Pb44O68]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Pb  2.3300  1.8000  1.1225
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4739]
_cell_length_b [13.3102]
_cell_length_c [22.9670]
_cell_angle_alpha [100.4674]
_cell_angle_beta [99.3023]
_cell_angle_gamma [92.4721]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si3Pb11O17]
_chemical_formula_sum '[Si12 Pb44 O68]'
_cell_volume [2210.9685]
_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
[
  Si  Si0  2  0.1046  0.1155  0.1491  1
  Si  Si1  2  0.1810  0.5984  0.8475  1
  Si  Si2  2  0.2034  0.8863  0.4137  1
  Si  Si3  2  0.2629  0.6038  0.5814  1
  Si  Si4  2  0.3117  0.9021  0.1445  1
  Si  Si5  2  0.4028  0.3874  0.8527  1
  Pb  Pb6  2  0.0061  0.2543  0.0123  1
  Pb  Pb7  2  0.0134  0.1312  0.4431  1
  Pb  Pb8  2  0.0316  0.6624  0.4315  1
  Pb  Pb9  2  0.0625  0.7422  0.7042  1
  Pb  Pb10  2  0.1064  0.2426  0.7265  1
  Pb  Pb11  2  0.1121  0.6400  0.1358  1
  Pb  Pb12  2  0.1438  0.5126  0.2808  1
  Pb  Pb13  2  0.1614  0.0166  0.2870  1
  Pb  Pb14  2  0.2073  0.1348  0.8651  1
  Pb  Pb15  2  0.2300  0.4138  0.4237  1
  Pb  Pb16  2  0.2455  0.4951  0.9958  1
  Pb  Pb17  2  0.2589  0.0030  0.0051  1
  Pb  Pb18  2  0.2902  0.1137  0.5917  1
  Pb  Pb19  2  0.2964  0.3735  0.1406  1
  Pb  Pb20  2  0.3398  0.9870  0.7229  1
  Pb  Pb21  2  0.3612  0.4685  0.7041  1
  Pb  Pb22  2  0.3803  0.8535  0.8600  1
  Pb  Pb23  2  0.3941  0.7665  0.2779  1
  Pb  Pb24  2  0.4263  0.2614  0.2838  1
  Pb  Pb25  2  0.4972  0.8595  0.5811  1
  Pb  Pb26  2  0.4982  0.3482  0.5640  1
  Pb  Pb27  2  0.4996  0.2484  0.9950  1
  O  O28  2  0.0008  0.8382  0.3736  1
  O  O29  2  0.0155  0.5952  0.8874  1
  O  O30  2  0.0334  0.6004  0.0369  1
  O  O31  2  0.0775  0.6166  0.6135  1
  O  O32  2  0.0825  0.3889  0.6870  1
  O  O33  2  0.0980  0.1509  0.3563  1
  O  O34  2  0.1021  0.6005  0.7766  1
  O  O35  2  0.1114  0.9146  0.8808  1
  O  O36  2  0.1353  0.1520  0.2233  1
  O  O37  2  0.1491  0.8081  0.1243  1
  O  O38  2  0.1676  0.9923  0.4586  1
  O  O39  2  0.2005  0.1986  0.1162  1
  O  O40  2  0.2040  0.3554  0.3178  1
  O  O41  2  0.2094  0.0081  0.1335  1
  O  O42  2  0.2131  0.5896  0.5085  1
  O  O43  2  0.2209  0.1527  0.9631  1
  O  O44  2  0.2328  0.5617  0.3878  1
  O  O45  2  0.2553  0.9492  0.6078  1
  O  O46  2  0.2734  0.7959  0.4518  1
  O  O47  2  0.2785  0.3514  0.0420  1
  O  O48  2  0.2891  0.4917  0.8515  1
  O  O49  2  0.2911  0.3125  0.8870  1
  O  O50  2  0.3363  0.1415  0.6948  1
  O  O51  2  0.3380  0.6933  0.8779  1
  O  O52  2  0.3491  0.9116  0.3697  1
  O  O53  2  0.3619  0.5038  0.6018  1
  O  O54  2  0.3871  0.5778  0.1116  1
  O  O55  2  0.3993  0.9171  0.2164  1
  O  O56  2  0.4041  0.7081  0.6122  1
  O  O57  2  0.4043  0.3354  0.7816  1
  O  O58  2  0.4354  0.1036  0.3137  1
  O  O59  2  0.4531  0.3205  0.6538  1
  O  O60  2  0.4676  0.9000  0.9591  1
  O  O61  2  0.4716  0.8913  0.1023  1
]