data_[Sr4Ca28Ti12Mn20O88]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [10.9531]
_cell_length_b [11.0054]
_cell_length_c [15.7372]
_cell_angle_alpha [89.7349]
_cell_angle_beta [89.9406]
_cell_angle_gamma [88.9229]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Ti3Mn5O22]
_chemical_formula_sum '[Sr4 Ca28 Ti12 Mn20 O88]'
_cell_volume [1896.6510]
_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
[
  Sr  Sr0  1  0.0011  0.5022  0.6098  1
  Sr  Sr1  1  0.4894  0.9891  0.8812  1
  Sr  Sr2  1  0.7479  0.2438  0.6075  1
  Sr  Sr3  1  0.7684  0.2262  0.8818  1
  Ca  Ca4  1  0.0002  0.5302  0.3752  1
  Ca  Ca5  1  0.0025  0.5024  0.1449  1
  Ca  Ca6  1  0.0027  0.9667  0.6087  1
  Ca  Ca7  1  0.0109  0.0035  0.3740  1
  Ca  Ca8  1  0.0177  0.5487  0.8760  1
  Ca  Ca9  1  0.2445  0.7681  0.3757  1
  Ca  Ca10  1  0.2449  0.7778  0.8771  1
  Ca  Ca11  1  0.2461  0.2286  0.1385  1
  Ca  Ca12  1  0.2476  0.7310  0.6075  1
  Ca  Ca13  1  0.2487  0.2697  0.3714  1
  Ca  Ca14  1  0.2534  0.7294  0.1406  1
  Ca  Ca15  1  0.2582  0.2356  0.6007  1
  Ca  Ca16  1  0.2607  0.2269  0.8869  1
  Ca  Ca17  1  0.4902  0.9654  0.1343  1
  Ca  Ca18  1  0.4923  0.4934  0.6053  1
  Ca  Ca19  1  0.4959  0.0088  0.3739  1
  Ca  Ca20  1  0.4966  0.9614  0.6105  1
  Ca  Ca21  1  0.4983  0.5247  0.3752  1
  Ca  Ca22  1  0.5026  0.4979  0.1456  1
  Ca  Ca23  1  0.5173  0.5467  0.8750  1
  Ca  Ca24  1  0.7300  0.2765  0.3711  1
  Ca  Ca25  1  0.7407  0.2320  0.1426  1
  Ca  Ca26  1  0.7459  0.7361  0.6047  1
  Ca  Ca27  1  0.7486  0.7568  0.3761  1
  Ca  Ca28  1  0.7524  0.7714  0.8822  1
  Ca  Ca29  1  0.7532  0.7287  0.1409  1
  Ca  Ca30  1  0.9887  0.9870  0.8856  1
  Ca  Ca31  1  0.9930  0.9663  0.1353  1
  Ti  Ti32  1  0.0654  0.2662  0.7619  1
  Ti  Ti33  1  0.2289  0.9954  0.7420  1
  Ti  Ti34  1  0.2400  0.9866  0.0103  1
  Ti  Ti35  1  0.4840  0.2319  0.0102  1
  Ti  Ti36  1  0.5447  0.2686  0.7651  1
  Ti  Ti37  1  0.7321  0.9772  0.7427  1
  Ti  Ti38  1  0.7388  0.9861  0.0145  1
  Ti  Ti39  1  0.7488  0.9998  0.4963  1
  Ti  Ti40  1  0.7494  0.9999  0.2570  1
  Ti  Ti41  1  0.9887  0.2325  0.0161  1
  Ti  Ti42  1  0.9921  0.2487  0.4830  1
  Ti  Ti43  1  0.9947  0.2519  0.2532  1
  Mn  Mn44  1  0.0014  0.7519  0.2529  1
  Mn  Mn45  1  0.0085  0.7442  0.0045  1
  Mn  Mn46  1  0.2469  0.4997  0.2543  1
  Mn  Mn47  1  0.2497  0.4957  0.4935  1
  Mn  Mn48  1  0.2501  0.0013  0.2519  1
  Mn  Mn49  1  0.2510  0.5149  0.7440  1
  Mn  Mn50  1  0.2516  0.0014  0.4969  1
  Mn  Mn51  1  0.2662  0.5068  0.0114  1
  Mn  Mn52  1  0.4931  0.2501  0.2497  1
  Mn  Mn53  1  0.4948  0.2470  0.4881  1
  Mn  Mn54  1  0.4949  0.7423  0.7467  1
  Mn  Mn55  1  0.4957  0.7470  0.4959  1
  Mn  Mn56  1  0.4994  0.7500  0.2536  1
  Mn  Mn57  1  0.5079  0.7391  0.0048  1
  Mn  Mn58  1  0.7442  0.5183  0.7422  1
  Mn  Mn59  1  0.7459  0.4999  0.2536  1
  Mn  Mn60  1  0.7465  0.4991  0.4943  1
  Mn  Mn61  1  0.7700  0.5060  0.0110  1
  Mn  Mn62  1  0.9973  0.7515  0.7479  1
  Mn  Mn63  1  0.9990  0.7508  0.4966  1
  O  O64  1  0.0308  0.2772  0.1226  1
  O  O65  1  0.0346  0.7491  0.6227  1
  O  O66  1  0.0395  0.7491  0.1285  1
  O  O67  1  0.0827  0.9297  0.7595  1
  O  O68  1  0.0924  0.3912  0.2726  1
  O  O69  1  0.1003  0.3829  0.4804  1
  O  O70  1  0.1048  0.8917  0.9864  1
  O  O71  1  0.1072  0.8956  0.2664  1
  O  O72  1  0.1116  0.8959  0.4840  1
  O  O73  1  0.1339  0.1579  0.9864  1
  O  O74  1  0.1373  0.6409  0.4801  1
  O  O75  1  0.1389  0.6452  0.2740  1
  O  O76  1  0.1405  0.1481  0.2660  1
  O  O77  1  0.1424  0.1458  0.4812  1
  O  O78  1  0.1427  0.3972  0.8147  1
  O  O79  1  0.1489  0.6622  0.7725  1
  O  O80  1  0.1552  0.6389  0.9711  1
  O  O81  1  0.2018  0.0124  0.1220  1
  O  O82  1  0.2100  0.1779  0.7462  1
  O  O83  1  0.2119  0.0187  0.6231  1
  O  O84  1  0.2139  0.5070  0.1326  1
  O  O85  1  0.2310  0.4917  0.6183  1
  O  O86  1  0.2648  0.0060  0.8737  1
  O  O87  1  0.2842  0.9926  0.3771  1
  O  O88  1  0.2856  0.4854  0.3732  1
  O  O89  1  0.3471  0.8758  0.7290  1
  O  O90  1  0.3520  0.3527  0.2301  1
  O  O91  1  0.3526  0.8578  0.0202  1
  O  O92  1  0.3560  0.3506  0.5052  1
  O  O93  1  0.3575  0.8600  0.5209  1
  O  O94  1  0.3576  0.8613  0.2288  1
  O  O95  1  0.3589  0.3517  0.9871  1
  O  O96  1  0.3842  0.1061  0.0258  1
  O  O97  1  0.3869  0.6109  0.5097  1
  O  O98  1  0.3900  0.6128  0.2382  1
  O  O99  1  0.3929  0.1084  0.2224  1
  O  O100  1  0.3974  0.1058  0.5228  1
  O  O101  1  0.4192  0.5791  0.7414  1
  O  O102  1  0.4212  0.5938  0.0150  1
  O  O103  1  0.4581  0.7496  0.8702  1
  O  O104  1  0.4607  0.7525  0.3755  1
  O  O105  1  0.4609  0.2192  0.8584  1
  O  O106  1  0.4613  0.2272  0.3664  1
  O  O107  1  0.4720  0.2929  0.6646  1
  O  O108  1  0.5319  0.7469  0.6225  1
  O  O109  1  0.5322  0.2807  0.1154  1
  O  O110  1  0.5383  0.7496  0.1310  1
  O  O111  1  0.5921  0.8995  0.7564  1
  O  O112  1  0.5976  0.3962  0.2711  1
  O  O113  1  0.5997  0.3861  0.4840  1
  O  O114  1  0.6102  0.8848  0.9873  1
  O  O115  1  0.6105  0.8974  0.2697  1
  O  O116  1  0.6142  0.8942  0.4840  1
  O  O117  1  0.6304  0.1448  0.9836  1
  O  O118  1  0.6380  0.6410  0.4786  1
  O  O119  1  0.6386  0.3963  0.8044  1
  O  O120  1  0.6429  0.6442  0.2735  1
  O  O121  1  0.6440  0.1437  0.4809  1
  O  O122  1  0.6453  0.1487  0.2628  1
  O  O123  1  0.6538  0.6325  0.9702  1
  O  O124  1  0.6580  0.6538  0.7801  1
  O  O125  1  0.6684  0.1557  0.7507  1
  O  O126  1  0.7035  0.0085  0.1255  1
  O  O127  1  0.7160  0.5068  0.1316  1
  O  O128  1  0.7165  0.0100  0.6231  1
  O  O129  1  0.7191  0.4949  0.6203  1
  O  O130  1  0.7758  0.9943  0.8650  1
  O  O131  1  0.7850  0.4878  0.3736  1
  O  O132  1  0.7901  0.9963  0.3743  1
  O  O133  1  0.8469  0.8549  0.7231  1
  O  O134  1  0.8500  0.3560  0.2331  1
  O  O135  1  0.8545  0.8592  0.0231  1
  O  O136  1  0.8575  0.8623  0.2292  1
  O  O137  1  0.8603  0.3605  0.5067  1
  O  O138  1  0.8615  0.8645  0.5177  1
  O  O139  1  0.8799  0.3595  0.9821  1
  O  O140  1  0.8801  0.6188  0.5079  1
  O  O141  1  0.8830  0.1080  0.0217  1
  O  O142  1  0.8870  0.6111  0.2383  1
  O  O143  1  0.8895  0.1102  0.2221  1
  O  O144  1  0.8963  0.1123  0.5251  1
  O  O145  1  0.9051  0.5669  0.7511  1
  O  O146  1  0.9206  0.6003  0.0150  1
  O  O147  1  0.9511  0.2261  0.3712  1
  O  O148  1  0.9630  0.7560  0.3753  1
  O  O149  1  0.9640  0.7582  0.8743  1
  O  O150  1  0.9773  0.1940  0.8437  1
  O  O151  1  0.9909  0.2842  0.6614  1
]