data_[Sr4Ca28Ti4Mn28O92]
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 [10.7978]
_cell_length_b [10.8978]
_cell_length_c [15.4046]
_cell_angle_alpha [90.0743]
_cell_angle_beta [90.0775]
_cell_angle_gamma [90.2929]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7TiMn7O23]
_chemical_formula_sum '[Sr4 Ca28 Ti4 Mn28 O92]'
_cell_volume [1812.6705]
_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  0.2531  0.2397  0.3851  1
  Sr  Sr1  1  0.2646  0.2475  0.1181  1
  Sr  Sr2  1  0.5057  0.0133  0.1194  1
  Sr  Sr3  1  0.9965  0.4965  0.3819  1
  Ca  Ca4  1  0.0036  0.9740  0.8710  1
  Ca  Ca5  1  0.2467  0.2276  0.8687  1
  Ca  Ca6  1  0.2470  0.7360  0.3873  1
  Ca  Ca7  1  0.2472  0.7343  0.8657  1
  Ca  Ca8  1  0.2497  0.7715  0.1169  1
  Ca  Ca9  1  0.2546  0.7709  0.6250  1
  Ca  Ca10  1  0.2560  0.2737  0.6267  1
  Ca  Ca11  1  0.4971  0.0204  0.6256  1
  Ca  Ca12  1  0.4978  0.5247  0.6251  1
  Ca  Ca13  1  0.5064  0.5265  0.1292  1
  Ca  Ca14  1  0.5069  0.9756  0.3810  1
  Ca  Ca15  1  0.5072  0.9730  0.8719  1
  Ca  Ca16  1  0.5111  0.4792  0.3845  1
  Ca  Ca17  1  0.5155  0.4815  0.8648  1
  Ca  Ca18  1  0.7274  0.2238  0.3808  1
  Ca  Ca19  1  0.7339  0.2732  0.1156  1
  Ca  Ca20  1  0.7438  0.2267  0.8696  1
  Ca  Ca21  1  0.7455  0.7286  0.8718  1
  Ca  Ca22  1  0.7476  0.7287  0.3805  1
  Ca  Ca23  1  0.7542  0.7707  0.6258  1
  Ca  Ca24  1  0.7549  0.2721  0.6250  1
  Ca  Ca25  1  0.7568  0.7742  0.1234  1
  Ca  Ca26  1  0.9724  0.5363  0.1216  1
  Ca  Ca27  1  0.9920  0.0109  0.1178  1
  Ca  Ca28  1  0.9946  0.0206  0.6262  1
  Ca  Ca29  1  0.9947  0.5216  0.6251  1
  Ca  Ca30  1  0.9961  0.4865  0.8677  1
  Ca  Ca31  1  0.9990  0.9679  0.3861  1
  Ti  Ti32  1  0.2499  0.9959  0.9917  1
  Ti  Ti33  1  0.2682  0.9840  0.2517  1
  Ti  Ti34  1  0.9593  0.2563  0.2456  1
  Ti  Ti35  1  0.9935  0.2509  0.9931  1
  Mn  Mn36  1  0.0000  0.7498  0.7493  1
  Mn  Mn37  1  0.0007  0.7502  0.5045  1
  Mn  Mn38  1  0.0015  0.2493  0.5040  1
  Mn  Mn39  1  0.0016  0.2500  0.7480  1
  Mn  Mn40  1  0.2405  0.5092  0.9842  1
  Mn  Mn41  1  0.2490  0.0008  0.5033  1
  Mn  Mn42  1  0.2500  0.0004  0.7470  1
  Mn  Mn43  1  0.2513  0.5014  0.5062  1
  Mn  Mn44  1  0.2521  0.4998  0.7485  1
  Mn  Mn45  1  0.2656  0.5221  0.2583  1
  Mn  Mn46  1  0.4989  0.2517  0.2509  1
  Mn  Mn47  1  0.5002  0.2505  0.7489  1
  Mn  Mn48  1  0.5002  0.7504  0.7488  1
  Mn  Mn49  1  0.5009  0.7506  0.5015  1
  Mn  Mn50  1  0.5013  0.2502  0.5042  1
  Mn  Mn51  1  0.5013  0.7448  0.9995  1
  Mn  Mn52  1  0.5066  0.7476  0.2506  1
  Mn  Mn53  1  0.5074  0.2424  0.9916  1
  Mn  Mn54  1  0.7429  0.5051  0.2501  1
  Mn  Mn55  1  0.7456  0.9947  0.2519  1
  Mn  Mn56  1  0.7479  0.5023  0.9980  1
  Mn  Mn57  1  0.7487  0.4999  0.5030  1
  Mn  Mn58  1  0.7498  0.0002  0.5017  1
  Mn  Mn59  1  0.7503  0.0002  0.7492  1
  Mn  Mn60  1  0.7514  0.5004  0.7480  1
  Mn  Mn61  1  0.7529  0.9953  0.9960  1
  Mn  Mn62  1  0.9956  0.7505  0.9972  1
  Mn  Mn63  1  0.9990  0.7523  0.2496  1
  O  O64  1  0.0091  0.2506  0.3583  1
  O  O65  1  0.0351  0.7476  0.1236  1
  O  O66  1  0.0386  0.7410  0.6271  1
  O  O67  1  0.0396  0.2374  0.6292  1
  O  O68  1  0.0533  0.2322  0.1501  1
  O  O69  1  0.0935  0.6038  0.9860  1
  O  O70  1  0.1035  0.1021  0.4840  1
  O  O71  1  0.1046  0.1057  0.7719  1
  O  O72  1  0.1071  0.5926  0.2518  1
  O  O73  1  0.1087  0.6073  0.7730  1
  O  O74  1  0.1093  0.1091  0.9848  1
  O  O75  1  0.1130  0.6133  0.4864  1
  O  O76  1  0.1420  0.3616  0.4903  1
  O  O77  1  0.1423  0.8601  0.2719  1
  O  O78  1  0.1427  0.8535  0.9803  1
  O  O79  1  0.1437  0.8575  0.4825  1
  O  O80  1  0.1443  0.8570  0.7696  1
  O  O81  1  0.1456  0.3575  0.7730  1
  O  O82  1  0.1579  0.3573  0.9913  1
  O  O83  1  0.2092  0.9878  0.6257  1
  O  O84  1  0.2099  0.4917  0.6289  1
  O  O85  1  0.2165  0.9986  0.1306  1
  O  O86  1  0.2766  0.0067  0.3768  1
  O  O87  1  0.2807  0.5004  0.3797  1
  O  O88  1  0.2837  0.0039  0.8713  1
  O  O89  1  0.3011  0.5092  0.8712  1
  O  O90  1  0.3493  0.1433  0.2428  1
  O  O91  1  0.3514  0.1469  0.7307  1
  O  O92  1  0.3532  0.1459  0.5215  1
  O  O93  1  0.3540  0.6469  0.7285  1
  O  O94  1  0.3552  0.6218  0.0303  1
  O  O95  1  0.3553  0.6467  0.5206  1
  O  O96  1  0.3572  0.6543  0.2195  1
  O  O97  1  0.3634  0.1364  0.0057  1
  O  O98  1  0.3719  0.3995  0.2213  1
  O  O99  1  0.3871  0.8808  0.0166  1
  O  O100  1  0.3956  0.8967  0.7298  1
  O  O101  1  0.3957  0.8971  0.5185  1
  O  O102  1  0.3958  0.3949  0.5219  1
  O  O103  1  0.3972  0.3960  0.7264  1
  O  O104  1  0.4010  0.8898  0.2341  1
  O  O105  1  0.4587  0.2694  0.8738  1
  O  O106  1  0.4613  0.7562  0.3750  1
  O  O107  1  0.4613  0.7551  0.8743  1
  O  O108  1  0.4761  0.2644  0.3774  1
  O  O109  1  0.5174  0.2569  0.1179  1
  O  O110  1  0.5389  0.7438  0.6249  1
  O  O111  1  0.5400  0.2372  0.6270  1
  O  O112  1  0.5432  0.7446  0.1254  1
  O  O113  1  0.5942  0.5980  0.2680  1
  O  O114  1  0.5983  0.5979  0.9807  1
  O  O115  1  0.6021  0.0987  0.2686  1
  O  O116  1  0.6032  0.1058  0.7721  1
  O  O117  1  0.6040  0.1048  0.4814  1
  O  O118  1  0.6042  0.6074  0.4835  1
  O  O119  1  0.6069  0.6080  0.7666  1
  O  O120  1  0.6157  0.0990  0.9783  1
  O  O121  1  0.6449  0.8565  0.7713  1
  O  O122  1  0.6450  0.3553  0.4844  1
  O  O123  1  0.6451  0.8559  0.4792  1
  O  O124  1  0.6457  0.3552  0.9787  1
  O  O125  1  0.6461  0.3553  0.7694  1
  O  O126  1  0.6461  0.3516  0.2643  1
  O  O127  1  0.6465  0.8525  0.9777  1
  O  O128  1  0.6496  0.8495  0.2736  1
  O  O129  1  0.7121  0.9893  0.6253  1
  O  O130  1  0.7126  0.4904  0.6258  1
  O  O131  1  0.7156  0.4926  0.1236  1
  O  O132  1  0.7251  0.9860  0.1251  1
  O  O133  1  0.7718  0.5093  0.3756  1
  O  O134  1  0.7850  0.5107  0.8741  1
  O  O135  1  0.7877  0.0113  0.3760  1
  O  O136  1  0.7925  0.0111  0.8733  1
  O  O137  1  0.8403  0.1446  0.2303  1
  O  O138  1  0.8492  0.6486  0.0198  1
  O  O139  1  0.8514  0.6492  0.2296  1
  O  O140  1  0.8524  0.1475  0.5162  1
  O  O141  1  0.8529  0.1472  0.7304  1
  O  O142  1  0.8561  0.6447  0.7290  1
  O  O143  1  0.8566  0.6439  0.5203  1
  O  O144  1  0.8615  0.1455  0.0226  1
  O  O145  1  0.8904  0.4063  0.2314  1
  O  O146  1  0.8938  0.3940  0.5178  1
  O  O147  1  0.8960  0.8957  0.7301  1
  O  O148  1  0.8961  0.3947  0.0210  1
  O  O149  1  0.8965  0.8958  0.5187  1
  O  O150  1  0.8979  0.3968  0.7304  1
  O  O151  1  0.8988  0.8953  0.0146  1
  O  O152  1  0.9031  0.9001  0.2349  1
  O  O153  1  0.9609  0.7560  0.8739  1
  O  O154  1  0.9653  0.2620  0.8773  1
  O  O155  1  0.9672  0.7477  0.3755  1
]