data_[Hf31Ru1O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ru  2.2000  1.3000  0.6610
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9660]
_cell_length_b [10.0742]
_cell_length_c [10.4106]
_cell_angle_alpha [90.0479]
_cell_angle_beta [90.0380]
_cell_angle_gamma [90.0070]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf31RuO64]
_chemical_formula_sum '[Hf31 Ru1 O64]'
_cell_volume [1045.2135]
_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  0.2580  0.8782  0.6057  1
  Hf  Hf1  1  0.2580  0.8778  0.1081  1
  Hf  Hf2  1  0.2588  0.3769  0.1071  1
  Hf  Hf3  1  0.2592  0.6273  0.8923  1
  Hf  Hf4  1  0.2598  0.6261  0.3926  1
  Hf  Hf5  1  0.2601  0.1268  0.8925  1
  Hf  Hf6  1  0.2602  0.3750  0.6071  1
  Hf  Hf7  1  0.4892  0.1233  0.1442  1
  Hf  Hf8  1  0.4893  0.8738  0.3571  1
  Hf  Hf9  1  0.4897  0.3718  0.3560  1
  Hf  Hf10  1  0.4898  0.6232  0.6427  1
  Hf  Hf11  1  0.4898  0.8727  0.8580  1
  Hf  Hf12  1  0.4903  0.6233  0.1423  1
  Hf  Hf13  1  0.4903  0.3733  0.8576  1
  Hf  Hf14  1  0.4912  0.1227  0.6437  1
  Hf  Hf15  1  0.7590  0.3734  0.6069  1
  Hf  Hf16  1  0.7593  0.6234  0.3924  1
  Hf  Hf17  1  0.7593  0.1231  0.3928  1
  Hf  Hf18  1  0.7595  0.8728  0.6072  1
  Hf  Hf19  1  0.7596  0.3723  0.1071  1
  Hf  Hf20  1  0.7596  0.6233  0.8928  1
  Hf  Hf21  1  0.7603  0.8735  0.1078  1
  Hf  Hf22  1  0.7603  0.1230  0.8933  1
  Hf  Hf23  1  0.9899  0.8772  0.8572  1
  Hf  Hf24  1  0.9899  0.3760  0.3569  1
  Hf  Hf25  1  0.9900  0.3770  0.8572  1
  Hf  Hf26  1  0.9901  0.6267  0.1432  1
  Hf  Hf27  1  0.9903  0.6267  0.6419  1
  Hf  Hf28  1  0.9910  0.1274  0.6411  1
  Hf  Hf29  1  0.9933  0.8790  0.3587  1
  Hf  Hf30  1  0.9937  0.1274  0.1448  1
  Ru  Ru31  1  0.2642  0.1324  0.3968  1
  O  O32  1  0.0838  0.3147  0.1871  1
  O  O33  1  0.0845  0.5635  0.8117  1
  O  O34  1  0.0846  0.8127  0.6876  1
  O  O35  1  0.0850  0.8118  0.1883  1
  O  O36  1  0.0851  0.3131  0.6873  1
  O  O37  1  0.0859  0.5605  0.3118  1
  O  O38  1  0.0863  0.0623  0.8095  1
  O  O39  1  0.0910  0.0622  0.3116  1
  O  O40  1  0.1636  0.8074  0.4394  1
  O  O41  1  0.1636  0.5579  0.5603  1
  O  O42  1  0.1646  0.8136  0.9382  1
  O  O43  1  0.1646  0.5631  0.0617  1
  O  O44  1  0.1650  0.3036  0.4382  1
  O  O45  1  0.1651  0.0614  0.5588  1
  O  O46  1  0.1652  0.3129  0.9370  1
  O  O47  1  0.1653  0.0632  0.0602  1
  O  O48  1  0.3486  0.0004  0.2609  1
  O  O49  1  0.3491  0.2464  0.2443  1
  O  O50  1  0.3506  0.4981  0.7551  1
  O  O51  1  0.3506  0.7487  0.7439  1
  O  O52  1  0.3514  0.7492  0.2442  1
  O  O53  1  0.3516  0.4982  0.2549  1
  O  O54  1  0.3519  0.9985  0.7562  1
  O  O55  1  0.3520  0.2482  0.7436  1
  O  O56  1  0.3952  0.0049  0.4929  1
  O  O57  1  0.3978  0.7518  0.0059  1
  O  O58  1  0.3982  0.5018  0.9938  1
  O  O59  1  0.3984  0.5007  0.4942  1
  O  O60  1  0.3986  0.0014  0.9958  1
  O  O61  1  0.3987  0.2519  0.0061  1
  O  O62  1  0.3989  0.7530  0.5057  1
  O  O63  1  0.4003  0.2503  0.5034  1
  O  O64  1  0.5831  0.9364  0.6864  1
  O  O65  1  0.5835  0.9370  0.1878  1
  O  O66  1  0.5840  0.4365  0.6875  1
  O  O67  1  0.5842  0.6866  0.8124  1
  O  O68  1  0.5845  0.6872  0.3119  1
  O  O69  1  0.5845  0.4366  0.1867  1
  O  O70  1  0.5851  0.1869  0.8126  1
  O  O71  1  0.5860  0.1879  0.3113  1
  O  O72  1  0.6635  0.9378  0.4381  1
  O  O73  1  0.6644  0.4368  0.4373  1
  O  O74  1  0.6647  0.6866  0.5623  1
  O  O75  1  0.6647  0.1866  0.0623  1
  O  O76  1  0.6650  0.1871  0.5625  1
  O  O77  1  0.6651  0.6875  0.0623  1
  O  O78  1  0.6652  0.4369  0.9374  1
  O  O79  1  0.6655  0.9363  0.9374  1
  O  O80  1  0.8511  0.7514  0.7558  1
  O  O81  1  0.8512  0.5016  0.7438  1
  O  O82  1  0.8512  0.5012  0.2445  1
  O  O83  1  0.8514  0.0015  0.7442  1
  O  O84  1  0.8517  0.2514  0.7553  1
  O  O85  1  0.8518  0.2517  0.2561  1
  O  O86  1  0.8519  0.7522  0.2562  1
  O  O87  1  0.8542  0.0023  0.2454  1
  O  O88  1  0.8972  0.9987  0.5058  1
  O  O89  1  0.8979  0.2488  0.4943  1
  O  O90  1  0.8979  0.7491  0.4946  1
  O  O91  1  0.8981  0.4985  0.5049  1
  O  O92  1  0.8982  0.4988  0.0055  1
  O  O93  1  0.8983  0.7489  0.9947  1
  O  O94  1  0.8990  0.2486  0.9943  1
  O  O95  1  0.8992  0.9989  0.0063  1
]