data_[Ca50O50]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.4577]
_cell_length_b [11.6837]
_cell_length_c [12.5529]
_cell_angle_alpha [95.1930]
_cell_angle_beta [92.6141]
_cell_angle_gamma [97.4051]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaO]
_chemical_formula_sum '[Ca50 O50]'
_cell_volume [1656.7854]
_cell_formula_units_Z [50]
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
[
  Ca  Ca0  1  0.0242  0.2580  0.7443  1
  Ca  Ca1  1  0.0301  0.0709  0.0345  1
  Ca  Ca2  1  0.0471  0.8083  0.1230  1
  Ca  Ca3  1  0.0515  0.3473  0.1642  1
  Ca  Ca4  1  0.0617  0.6705  0.3763  1
  Ca  Ca5  1  0.1212  0.5275  0.6968  1
  Ca  Ca6  1  0.1498  0.8014  0.6273  1
  Ca  Ca7  1  0.1882  0.1627  0.4680  1
  Ca  Ca8  1  0.2256  0.5894  0.1756  1
  Ca  Ca9  1  0.2260  0.2964  0.9571  1
  Ca  Ca10  1  0.2429  0.8690  0.8715  1
  Ca  Ca11  1  0.2727  0.9181  0.3624  1
  Ca  Ca12  1  0.2822  0.0789  0.7179  1
  Ca  Ca13  1  0.2943  0.0678  0.0610  1
  Ca  Ca14  1  0.2975  0.5543  0.9212  1
  Ca  Ca15  1  0.3190  0.4513  0.3957  1
  Ca  Ca16  1  0.3602  0.3542  0.7367  1
  Ca  Ca17  1  0.3765  0.8417  0.1507  1
  Ca  Ca18  1  0.4105  0.6870  0.7049  1
  Ca  Ca19  1  0.4474  0.9324  0.5650  1
  Ca  Ca20  1  0.4556  0.2302  0.2651  1
  Ca  Ca21  1  0.4795  0.2020  0.5212  1
  Ca  Ca22  1  0.4834  0.6709  0.4034  1
  Ca  Ca23  1  0.4924  0.4695  0.1128  1
  Ca  Ca24  1  0.5026  0.2372  0.9105  1
  Ca  Ca25  1  0.5077  0.9172  0.8308  1
  Ca  Ca26  1  0.5513  0.7330  0.0294  1
  Ca  Ca27  1  0.5736  0.0531  0.0706  1
  Ca  Ca28  1  0.5771  0.9960  0.3266  1
  Ca  Ca29  1  0.5800  0.5346  0.5936  1
  Ca  Ca30  1  0.5987  0.5118  0.8730  1
  Ca  Ca31  1  0.6493  0.1558  0.7211  1
  Ca  Ca32  1  0.6860  0.4701  0.3856  1
  Ca  Ca33  1  0.7032  0.8950  0.5401  1
  Ca  Ca34  1  0.7073  0.7595  0.2847  1
  Ca  Ca35  1  0.7103  0.7722  0.7660  1
  Ca  Ca36  1  0.7400  0.2844  0.1815  1
  Ca  Ca37  1  0.7634  0.1842  0.4894  1
  Ca  Ca38  1  0.7817  0.4177  0.7037  1
  Ca  Ca39  1  0.7967  0.9148  0.0818  1
  Ca  Ca40  1  0.7970  0.2251  0.9478  1
  Ca  Ca41  1  0.8381  0.5796  0.1118  1
  Ca  Ca42  1  0.8571  0.6670  0.5558  1
  Ca  Ca43  1  0.8751  0.1098  0.2752  1
  Ca  Ca44  1  0.9091  0.9985  0.7895  1
  Ca  Ca45  1  0.9557  0.9093  0.3419  1
  Ca  Ca46  1  0.9806  0.7660  0.8651  1
  Ca  Ca47  1  0.9877  0.4274  0.4131  1
  Ca  Ca48  1  0.9921  0.0162  0.5774  1
  Ca  Ca49  1  0.9968  0.4715  0.9392  1
  O  O50  1  0.0555  0.6175  0.5558  1
  O  O51  1  0.0789  0.9071  0.7618  1
  O  O52  1  0.0915  0.8572  0.4609  1
  O  O53  1  0.1403  0.9206  0.0111  1
  O  O54  1  0.1411  0.1648  0.6384  1
  O  O55  1  0.1422  0.4912  0.3120  1
  O  O56  1  0.1601  0.4612  0.0400  1
  O  O57  1  0.1705  0.2079  0.1057  1
  O  O58  1  0.1914  0.7679  0.2364  1
  O  O59  1  0.1954  0.3977  0.8036  1
  O  O60  1  0.2214  0.6761  0.7993  1
  O  O61  1  0.3142  0.1396  0.8978  1
  O  O62  1  0.3239  0.0479  0.5034  1
  O  O63  1  0.3380  0.8917  0.7110  1
  O  O64  1  0.3469  0.2774  0.4176  1
  O  O65  1  0.3871  0.6446  0.0906  1
  O  O66  1  0.3930  0.5872  0.5303  1
  O  O67  1  0.3992  0.0328  0.2222  1
  O  O68  1  0.4155  0.9163  0.9914  1
  O  O69  1  0.4243  0.4112  0.9349  1
  O  O70  1  0.4486  0.8495  0.3865  1
  O  O71  1  0.4585  0.2002  0.7006  1
  O  O72  1  0.4748  0.5127  0.7307  1
  O  O73  1  0.4897  0.4843  0.2995  1
  O  O74  1  0.5390  0.2534  0.1012  1
  O  O75  1  0.5469  0.7284  0.8578  1
  O  O76  1  0.5713  0.8351  0.6600  1
  O  O77  1  0.6075  0.0664  0.5356  1
  O  O78  1  0.6133  0.8775  0.1602  1
  O  O79  1  0.6228  0.0852  0.8849  1
  O  O80  1  0.6406  0.1961  0.3259  1
  O  O81  1  0.6499  0.5826  0.0630  1
  O  O82  1  0.6703  0.6642  0.4543  1
  O  O83  1  0.6816  0.3680  0.5372  1
  O  O84  1  0.6846  0.3353  0.8361  1
  O  O85  1  0.7507  0.6001  0.7005  1
  O  O86  1  0.7620  0.9370  0.3711  1
  O  O87  1  0.7755  0.1125  0.1001  1
  O  O88  1  0.8404  0.8741  0.9081  1
  O  O89  1  0.8489  0.1350  0.6580  1
  O  O90  1  0.8531  0.8543  0.6380  1
  O  O91  1  0.8719  0.5537  0.3795  1
  O  O92  1  0.8753  0.3882  0.0664  1
  O  O93  1  0.8802  0.7489  0.2211  1
  O  O94  1  0.9101  0.2981  0.2871  1
  O  O95  1  0.9630  0.4362  0.7571  1
  O  O96  1  0.9663  0.9796  0.1772  1
  O  O97  1  0.9716  0.6530  0.9989  1
  O  O98  1  0.9719  0.1728  0.8956  1
  O  O99  1  0.9894  0.0977  0.4242  1
]