data_[Al12P12O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6104]
_cell_length_b [13.6802]
_cell_length_c [14.0544]
_cell_angle_alpha [61.7270]
_cell_angle_beta [89.7350]
_cell_angle_gamma [89.9197]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al12 P12 O48]'
_cell_volume [1457.9721]
_cell_formula_units_Z [12]
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
[
  Al  Al0  1  0.1771  0.3256  0.1226  1
  Al  Al1  1  0.1794  0.5422  0.3289  1
  Al  Al2  1  0.3019  0.8745  0.6687  1
  Al  Al3  1  0.3106  0.1180  0.3327  1
  Al  Al4  1  0.3129  0.5524  0.1198  1
  Al  Al5  1  0.3214  0.3318  0.5394  1
  Al  Al6  1  0.6792  0.5509  0.1205  1
  Al  Al7  1  0.6863  0.1196  0.3297  1
  Al  Al8  1  0.6923  0.8781  0.6678  1
  Al  Al9  1  0.8119  0.5510  0.3300  1
  Al  Al10  1  0.8139  0.3285  0.1204  1
  Al  Al11  1  0.8227  0.4601  0.6654  1
  P  P12  1  0.1686  0.6639  0.8755  1
  P  P13  1  0.1736  0.8635  0.4650  1
  P  P14  1  0.1811  0.1216  0.5490  1
  P  P15  1  0.1971  0.4656  0.6655  1
  P  P16  1  0.3271  0.4645  0.8714  1
  P  P17  1  0.3286  0.6635  0.4693  1
  P  P18  1  0.6776  0.4620  0.8731  1
  P  P19  1  0.6779  0.6663  0.4685  1
  P  P20  1  0.6950  0.3337  0.5442  1
  P  P21  1  0.8221  0.1271  0.5423  1
  P  P22  1  0.8223  0.8677  0.4618  1
  P  P23  1  0.8229  0.6656  0.8751  1
  O  O24  1  0.0239  0.4754  0.6694  1
  O  O25  1  0.1879  0.6348  0.9891  1
  O  O26  1  0.2000  0.9988  0.6307  1
  O  O27  1  0.2041  0.9791  0.3826  1
  O  O28  1  0.2168  0.7791  0.7921  1
  O  O29  1  0.2199  0.8240  0.5809  1
  O  O30  1  0.2200  0.1494  0.4347  1
  O  O31  1  0.2401  0.1926  0.2077  1
  O  O32  1  0.2434  0.6070  0.1999  1
  O  O33  1  0.2497  0.4212  0.1546  1
  O  O34  1  0.2540  0.7811  0.4272  1
  O  O35  1  0.2540  0.4136  0.4171  1
  O  O36  1  0.2587  0.5830  0.8365  1
  O  O37  1  0.2594  0.5900  0.5886  1
  O  O38  1  0.2598  0.3829  0.6350  1
  O  O39  1  0.2608  0.1917  0.5927  1
  O  O40  1  0.2610  0.4365  0.7801  1
  O  O41  1  0.3002  0.3723  0.9792  1
  O  O42  1  0.3119  0.6197  0.3935  1
  O  O43  1  0.4969  0.5857  0.0635  1
  O  O44  1  0.4972  0.8750  0.6672  1
  O  O45  1  0.4992  0.0811  0.3730  1
  O  O46  1  0.5003  0.4919  0.8307  1
  O  O47  1  0.5005  0.6811  0.4975  1
  O  O48  1  0.5222  0.3260  0.5678  1
  O  O49  1  0.6844  0.6275  0.3870  1
  O  O50  1  0.6870  0.3784  0.9871  1
  O  O51  1  0.7336  0.5852  0.8384  1
  O  O52  1  0.7370  0.6010  0.2065  1
  O  O53  1  0.7384  0.7900  0.4207  1
  O  O54  1  0.7426  0.4084  0.4295  1
  O  O55  1  0.7446  0.2070  0.5817  1
  O  O56  1  0.7497  0.4310  0.7917  1
  O  O57  1  0.7502  0.4205  0.1612  1
  O  O58  1  0.7519  0.1946  0.2036  1
  O  O59  1  0.7529  0.5955  0.5776  1
  O  O60  1  0.7748  0.8311  0.5774  1
  O  O61  1  0.7777  0.3610  0.6266  1
  O  O62  1  0.7789  0.1570  0.4290  1
  O  O63  1  0.7799  0.7821  0.7903  1
  O  O64  1  0.7807  0.0097  0.6281  1
  O  O65  1  0.7999  0.9847  0.3800  1
  O  O66  1  0.8044  0.6382  0.9888  1
  O  O67  1  0.9958  0.5617  0.3699  1
  O  O68  1  0.9965  0.6444  0.8455  1
  O  O69  1  0.9967  0.3446  0.0636  1
  O  O70  1  0.9976  0.8278  0.4639  1
  O  O71  1  0.9989  0.1479  0.5537  1
]