data_[Hf31Ti1O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.0094]
_cell_length_b [10.0550]
_cell_length_c [10.4335]
_cell_angle_alpha [89.9553]
_cell_angle_beta [89.9932]
_cell_angle_gamma [89.9021]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf31TiO64]
_chemical_formula_sum '[Hf31 Ti1 O64]'
_cell_volume [1050.0612]
_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
[
  Hf  Hf0  1  0.0085  0.1239  0.6081  1
  Hf  Hf1  1  0.0090  0.8729  0.8920  1
  Hf  Hf2  1  0.0093  0.6240  0.6089  1
  Hf  Hf3  1  0.0096  0.8739  0.3917  1
  Hf  Hf4  1  0.0096  0.3746  0.3896  1
  Hf  Hf5  1  0.0104  0.1252  0.1077  1
  Hf  Hf6  1  0.0109  0.3728  0.8929  1
  Hf  Hf7  1  0.0119  0.6208  0.1093  1
  Hf  Hf8  1  0.2403  0.1238  0.8588  1
  Hf  Hf9  1  0.2406  0.3737  0.6411  1
  Hf  Hf10  1  0.2408  0.8740  0.6414  1
  Hf  Hf11  1  0.2409  0.8734  0.1418  1
  Hf  Hf12  1  0.2409  0.6217  0.3574  1
  Hf  Hf13  1  0.2412  0.1262  0.3566  1
  Hf  Hf14  1  0.2417  0.6230  0.8592  1
  Hf  Hf15  1  0.5067  0.3764  0.8907  1
  Hf  Hf16  1  0.5075  0.1239  0.1093  1
  Hf  Hf17  1  0.5079  0.6241  0.1092  1
  Hf  Hf18  1  0.5082  0.3749  0.3907  1
  Hf  Hf19  1  0.5087  0.1241  0.6081  1
  Hf  Hf20  1  0.5088  0.8741  0.3908  1
  Hf  Hf21  1  0.5088  0.8742  0.8914  1
  Hf  Hf22  1  0.5092  0.6246  0.6086  1
  Hf  Hf23  1  0.7406  0.1252  0.8590  1
  Hf  Hf24  1  0.7407  0.3744  0.1414  1
  Hf  Hf25  1  0.7410  0.1237  0.3580  1
  Hf  Hf26  1  0.7411  0.8743  0.6416  1
  Hf  Hf27  1  0.7415  0.3738  0.6414  1
  Hf  Hf28  1  0.7416  0.6246  0.3584  1
  Hf  Hf29  1  0.7423  0.6239  0.8594  1
  Hf  Hf30  1  0.7424  0.8743  0.1408  1
  Ti  Ti31  1  0.2440  0.3744  0.1438  1
  O  O32  1  0.1036  0.9989  0.7571  1
  O  O33  1  0.1038  0.0010  0.2575  1
  O  O34  1  0.1042  0.7492  0.2431  1
  O  O35  1  0.1043  0.2490  0.7419  1
  O  O36  1  0.1046  0.7487  0.7431  1
  O  O37  1  0.1050  0.4988  0.7584  1
  O  O38  1  0.1057  0.4983  0.2566  1
  O  O39  1  0.1089  0.2532  0.2375  1
  O  O40  1  0.1448  0.2495  0.4909  1
  O  O41  1  0.1455  0.2483  0.9925  1
  O  O42  1  0.1458  0.9979  0.0070  1
  O  O43  1  0.1460  0.4991  0.5074  1
  O  O44  1  0.1461  0.9997  0.5067  1
  O  O45  1  0.1465  0.7471  0.9933  1
  O  O46  1  0.1467  0.7488  0.4925  1
  O  O47  1  0.1504  0.4941  0.0112  1
  O  O48  1  0.3362  0.3099  0.3059  1
  O  O49  1  0.3373  0.5501  0.1887  1
  O  O50  1  0.3386  0.0561  0.6904  1
  O  O51  1  0.3386  0.8059  0.8094  1
  O  O52  1  0.3386  0.3059  0.8090  1
  O  O53  1  0.3389  0.0540  0.1909  1
  O  O54  1  0.3394  0.5550  0.6905  1
  O  O55  1  0.3400  0.8024  0.3079  1
  O  O56  1  0.4006  0.3105  0.0620  1
  O  O57  1  0.4099  0.3054  0.5572  1
  O  O58  1  0.4111  0.0574  0.9411  1
  O  O59  1  0.4111  0.8062  0.0594  1
  O  O60  1  0.4112  0.0571  0.4391  1
  O  O61  1  0.4117  0.5565  0.4403  1
  O  O62  1  0.4118  0.8069  0.5591  1
  O  O63  1  0.4138  0.5592  0.9393  1
  O  O64  1  0.6025  0.2506  0.2418  1
  O  O65  1  0.6037  0.2500  0.7416  1
  O  O66  1  0.6038  0.0000  0.2568  1
  O  O67  1  0.6043  0.9997  0.7578  1
  O  O68  1  0.6046  0.5002  0.2577  1
  O  O69  1  0.6046  0.7494  0.7428  1
  O  O70  1  0.6049  0.4994  0.7581  1
  O  O71  1  0.6050  0.7499  0.2421  1
  O  O72  1  0.6395  0.2509  0.9923  1
  O  O73  1  0.6452  0.0005  0.0079  1
  O  O74  1  0.6454  0.9994  0.5071  1
  O  O75  1  0.6455  0.2498  0.4916  1
  O  O76  1  0.6457  0.4995  0.5074  1
  O  O77  1  0.6459  0.7499  0.9924  1
  O  O78  1  0.6459  0.5002  0.0083  1
  O  O79  1  0.6461  0.7497  0.4925  1
  O  O80  1  0.8379  0.0567  0.6907  1
  O  O81  1  0.8388  0.8066  0.3096  1
  O  O82  1  0.8389  0.5561  0.6909  1
  O  O83  1  0.8389  0.3060  0.8097  1
  O  O84  1  0.8390  0.0564  0.1902  1
  O  O85  1  0.8390  0.8055  0.8093  1
  O  O86  1  0.8397  0.3046  0.3084  1
  O  O87  1  0.8400  0.5546  0.1912  1
  O  O88  1  0.9085  0.3039  0.0577  1
  O  O89  1  0.9108  0.0556  0.4408  1
  O  O90  1  0.9108  0.0548  0.9407  1
  O  O91  1  0.9114  0.3063  0.5586  1
  O  O92  1  0.9119  0.8041  0.0595  1
  O  O93  1  0.9120  0.8063  0.5597  1
  O  O94  1  0.9122  0.5564  0.4403  1
  O  O95  1  0.9139  0.5553  0.9413  1
]