data_[Ca32Ti4Mn28O80]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0365]
_cell_length_b [11.1880]
_cell_length_c [15.4536]
_cell_angle_alpha [90.0900]
_cell_angle_beta [90.4497]
_cell_angle_gamma [92.1438]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8TiMn7O20]
_chemical_formula_sum '[Ca32 Ti4 Mn28 O80]'
_cell_volume [1906.7529]
_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
[
  Ca  Ca0  1  0.0046  0.4764  0.8893  1
  Ca  Ca1  1  0.0062  0.4812  0.3859  1
  Ca  Ca2  1  0.0127  0.9815  0.3855  1
  Ca  Ca3  1  0.0176  0.9776  0.8774  1
  Ca  Ca4  1  0.0396  0.9905  0.6162  1
  Ca  Ca5  1  0.0419  0.4889  0.6132  1
  Ca  Ca6  1  0.0431  0.9927  0.1208  1
  Ca  Ca7  1  0.0462  0.4849  0.1195  1
  Ca  Ca8  1  0.2166  0.2449  0.3767  1
  Ca  Ca9  1  0.2199  0.7449  0.3777  1
  Ca  Ca10  1  0.2236  0.2473  0.8777  1
  Ca  Ca11  1  0.2262  0.7479  0.8816  1
  Ca  Ca12  1  0.2348  0.2354  0.6221  1
  Ca  Ca13  1  0.2427  0.7443  0.6240  1
  Ca  Ca14  1  0.2528  0.2462  0.1308  1
  Ca  Ca15  1  0.2560  0.7467  0.1300  1
  Ca  Ca16  1  0.4508  0.0232  0.3717  1
  Ca  Ca17  1  0.4538  0.0183  0.8781  1
  Ca  Ca18  1  0.4544  0.5202  0.3712  1
  Ca  Ca19  1  0.4573  0.5234  0.8696  1
  Ca  Ca20  1  0.4736  0.0156  0.1282  1
  Ca  Ca21  1  0.4820  0.0037  0.6279  1
  Ca  Ca22  1  0.4825  0.5243  0.1290  1
  Ca  Ca23  1  0.4831  0.5178  0.6269  1
  Ca  Ca24  1  0.7537  0.7401  0.6056  1
  Ca  Ca25  1  0.7561  0.7203  0.1150  1
  Ca  Ca26  1  0.7611  0.2435  0.6014  1
  Ca  Ca27  1  0.7628  0.2498  0.1060  1
  Ca  Ca28  1  0.7737  0.7609  0.8742  1
  Ca  Ca29  1  0.7741  0.2587  0.3817  1
  Ca  Ca30  1  0.7747  0.7505  0.3805  1
  Ca  Ca31  1  0.7760  0.2636  0.8829  1
  Ti  Ti32  1  0.0055  0.7212  0.7470  1
  Ti  Ti33  1  0.0072  0.7313  0.0077  1
  Ti  Ti34  1  0.7373  0.0533  0.7541  1
  Ti  Ti35  1  0.7564  0.9740  0.0251  1
  Mn  Mn36  1  0.0022  0.2398  0.5028  1
  Mn  Mn37  1  0.0029  0.7311  0.2484  1
  Mn  Mn38  1  0.0046  0.7384  0.5034  1
  Mn  Mn39  1  0.0069  0.2346  0.7461  1
  Mn  Mn40  1  0.0084  0.2412  0.0035  1
  Mn  Mn41  1  0.2419  0.9964  0.2522  1
  Mn  Mn42  1  0.2445  0.4963  0.2520  1
  Mn  Mn43  1  0.2457  0.9962  0.7530  1
  Mn  Mn44  1  0.2463  0.4950  0.7510  1
  Mn  Mn45  1  0.2506  0.0047  0.9998  1
  Mn  Mn46  1  0.2555  0.0012  0.4989  1
  Mn  Mn47  1  0.2560  0.4999  0.4977  1
  Mn  Mn48  1  0.2595  0.5013  0.9980  1
  Mn  Mn49  1  0.4861  0.7527  0.7521  1
  Mn  Mn50  1  0.4923  0.2533  0.2538  1
  Mn  Mn51  1  0.4924  0.7547  0.2547  1
  Mn  Mn52  1  0.4942  0.2670  0.5113  1
  Mn  Mn53  1  0.4947  0.7669  0.5050  1
  Mn  Mn54  1  0.4958  0.2438  0.7476  1
  Mn  Mn55  1  0.4974  0.2764  0.0128  1
  Mn  Mn56  1  0.4974  0.7714  0.0042  1
  Mn  Mn57  1  0.7264  0.0484  0.2617  1
  Mn  Mn58  1  0.7280  0.5364  0.2587  1
  Mn  Mn59  1  0.7291  0.5429  0.7534  1
  Mn  Mn60  1  0.7557  0.4838  0.4984  1
  Mn  Mn61  1  0.7574  0.4871  0.9966  1
  Mn  Mn62  1  0.7636  0.9765  0.4902  1
  Mn  Mn63  1  0.9985  0.2339  0.2450  1
  O  O64  1  0.0006  0.7727  0.3727  1
  O  O65  1  0.0060  0.1993  0.6258  1
  O  O66  1  0.0213  0.6992  0.6238  1
  O  O67  1  0.0659  0.5765  0.7662  1
  O  O68  1  0.0899  0.0788  0.2630  1
  O  O69  1  0.0931  0.5773  0.2648  1
  O  O70  1  0.0967  0.0807  0.7618  1
  O  O71  1  0.1036  0.1003  0.9830  1
  O  O72  1  0.1063  0.5995  0.9861  1
  O  O73  1  0.1107  0.1055  0.4863  1
  O  O74  1  0.1122  0.6028  0.4818  1
  O  O75  1  0.1345  0.8458  0.7342  1
  O  O76  1  0.1352  0.8430  0.0207  1
  O  O77  1  0.1405  0.3479  0.2255  1
  O  O78  1  0.1408  0.8474  0.2263  1
  O  O79  1  0.1449  0.3466  0.7270  1
  O  O80  1  0.1503  0.3569  0.5165  1
  O  O81  1  0.1523  0.8579  0.5156  1
  O  O82  1  0.1612  0.3564  0.0196  1
  O  O83  1  0.2423  0.9619  0.3734  1
  O  O84  1  0.2427  0.9595  0.8774  1
  O  O85  1  0.2464  0.4584  0.8743  1
  O  O86  1  0.2473  0.4573  0.3750  1
  O  O87  1  0.2538  0.0365  0.1249  1
  O  O88  1  0.2581  0.5347  0.6253  1
  O  O89  1  0.2585  0.0268  0.6272  1
  O  O90  1  0.2591  0.5366  0.1238  1
  O  O91  1  0.3370  0.6487  0.7741  1
  O  O92  1  0.3402  0.1465  0.2708  1
  O  O93  1  0.3418  0.6468  0.2712  1
  O  O94  1  0.3440  0.1439  0.7736  1
  O  O95  1  0.3610  0.6525  0.9762  1
  O  O96  1  0.3651  0.1573  0.4785  1
  O  O97  1  0.3664  0.6515  0.4759  1
  O  O98  1  0.3751  0.1653  0.9780  1
  O  O99  1  0.3993  0.9170  0.0091  1
  O  O100  1  0.4066  0.9066  0.7486  1
  O  O101  1  0.4071  0.9080  0.2445  1
  O  O102  1  0.4085  0.9168  0.5022  1
  O  O103  1  0.4101  0.4151  0.5053  1
  O  O104  1  0.4119  0.4088  0.2425  1
  O  O105  1  0.4155  0.4246  0.0050  1
  O  O106  1  0.4424  0.4078  0.7472  1
  O  O107  1  0.5264  0.7264  0.6276  1
  O  O108  1  0.5368  0.2164  0.1268  1
  O  O109  1  0.5393  0.7250  0.1279  1
  O  O110  1  0.5419  0.2036  0.6218  1
  O  O111  1  0.5992  0.1507  0.3243  1
  O  O112  1  0.6012  0.6465  0.3188  1
  O  O113  1  0.6021  0.6545  0.8136  1
  O  O114  1  0.6096  0.1259  0.8121  1
  O  O115  1  0.6471  0.8723  0.9662  1
  O  O116  1  0.6492  0.3375  0.4892  1
  O  O117  1  0.6530  0.3439  0.9871  1
  O  O118  1  0.6534  0.8378  0.4870  1
  O  O119  1  0.6954  0.9936  0.1346  1
  O  O120  1  0.7007  0.5137  0.6218  1
  O  O121  1  0.7016  0.9956  0.6452  1
  O  O122  1  0.7043  0.5097  0.1233  1
  O  O123  1  0.7877  0.4641  0.3693  1
  O  O124  1  0.7885  0.4687  0.8661  1
  O  O125  1  0.7942  0.9598  0.3636  1
  O  O126  1  0.8034  0.1219  0.9879  1
  O  O127  1  0.8184  0.9554  0.8226  1
  O  O128  1  0.8252  0.2067  0.2438  1
  O  O129  1  0.8277  0.1966  0.7432  1
  O  O130  1  0.8336  0.6916  0.2477  1
  O  O131  1  0.8373  0.7031  0.7398  1
  O  O132  1  0.8377  0.6430  0.9910  1
  O  O133  1  0.8395  0.1305  0.4931  1
  O  O134  1  0.8425  0.6329  0.4944  1
  O  O135  1  0.8900  0.8827  0.0360  1
  O  O136  1  0.9008  0.3749  0.5259  1
  O  O137  1  0.9025  0.8743  0.5305  1
  O  O138  1  0.9048  0.3773  0.0226  1
  O  O139  1  0.9917  0.1945  0.1224  1
  O  O140  1  0.9976  0.6937  0.1257  1
  O  O141  1  0.9976  0.7662  0.8760  1
  O  O142  1  0.9977  0.2698  0.8721  1
  O  O143  1  0.9984  0.2715  0.3702  1
]