data_[Sr4Ca28Ti8Mn24O88]
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 [10.8890]
_cell_length_b [10.9226]
_cell_length_c [15.7744]
_cell_angle_alpha [89.7160]
_cell_angle_beta [89.9755]
_cell_angle_gamma [88.9114]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Ti2Mn6O22]
_chemical_formula_sum '[Sr4 Ca28 Ti8 Mn24 O88]'
_cell_volume [1875.7821]
_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  0.4879  0.9884  0.8831  1
  Sr  Sr1  1  0.7525  0.2433  0.6070  1
  Sr  Sr2  1  0.7736  0.2237  0.8801  1
  Sr  Sr3  1  0.9982  0.5018  0.6091  1
  Ca  Ca4  1  0.0025  0.4990  0.1472  1
  Ca  Ca5  1  0.0035  0.0127  0.3733  1
  Ca  Ca6  1  0.0162  0.5459  0.8805  1
  Ca  Ca7  1  0.2409  0.2704  0.3713  1
  Ca  Ca8  1  0.2418  0.2314  0.1416  1
  Ca  Ca9  1  0.2430  0.7695  0.3747  1
  Ca  Ca10  1  0.2452  0.7765  0.8801  1
  Ca  Ca11  1  0.2481  0.7306  0.6074  1
  Ca  Ca12  1  0.2524  0.7290  0.1411  1
  Ca  Ca13  1  0.2634  0.2236  0.8861  1
  Ca  Ca14  1  0.2638  0.2361  0.6023  1
  Ca  Ca15  1  0.4907  0.9660  0.1362  1
  Ca  Ca16  1  0.4956  0.4978  0.6055  1
  Ca  Ca17  1  0.5001  0.5234  0.3751  1
  Ca  Ca18  1  0.5014  0.9620  0.6069  1
  Ca  Ca19  1  0.5018  0.4976  0.1459  1
  Ca  Ca20  1  0.5043  0.0111  0.3741  1
  Ca  Ca21  1  0.5160  0.5460  0.8761  1
  Ca  Ca22  1  0.7400  0.2313  0.1444  1
  Ca  Ca23  1  0.7411  0.2691  0.3717  1
  Ca  Ca24  1  0.7434  0.7363  0.6011  1
  Ca  Ca25  1  0.7462  0.7681  0.3749  1
  Ca  Ca26  1  0.7520  0.7704  0.8819  1
  Ca  Ca27  1  0.7524  0.7276  0.1408  1
  Ca  Ca28  1  0.9870  0.9802  0.8853  1
  Ca  Ca29  1  0.9923  0.9663  0.1368  1
  Ca  Ca30  1  0.9987  0.5232  0.3752  1
  Ca  Ca31  1  0.9997  0.9652  0.6056  1
  Ti  Ti32  1  0.0671  0.2644  0.7650  1
  Ti  Ti33  1  0.2251  0.9866  0.7412  1
  Ti  Ti34  1  0.2390  0.9890  0.0135  1
  Ti  Ti35  1  0.4864  0.2328  0.0090  1
  Ti  Ti36  1  0.5494  0.2711  0.7672  1
  Ti  Ti37  1  0.7289  0.9746  0.7413  1
  Ti  Ti38  1  0.7390  0.9883  0.0147  1
  Ti  Ti39  1  0.9923  0.2337  0.0136  1
  Mn  Mn40  1  0.0062  0.7456  0.0064  1
  Mn  Mn41  1  0.2465  0.4989  0.2545  1
  Mn  Mn42  1  0.2478  0.5155  0.7435  1
  Mn  Mn43  1  0.2493  0.4967  0.4927  1
  Mn  Mn44  1  0.2494  0.0018  0.2540  1
  Mn  Mn45  1  0.2520  0.0025  0.4962  1
  Mn  Mn46  1  0.2649  0.5058  0.0117  1
  Mn  Mn47  1  0.4926  0.2490  0.2506  1
  Mn  Mn48  1  0.4930  0.7445  0.7474  1
  Mn  Mn49  1  0.4952  0.7490  0.4936  1
  Mn  Mn50  1  0.4959  0.2483  0.4868  1
  Mn  Mn51  1  0.4996  0.7502  0.2538  1
  Mn  Mn52  1  0.5071  0.7400  0.0049  1
  Mn  Mn53  1  0.7460  0.4986  0.2545  1
  Mn  Mn54  1  0.7460  0.5224  0.7416  1
  Mn  Mn55  1  0.7476  0.4988  0.4926  1
  Mn  Mn56  1  0.7492  0.0007  0.2533  1
  Mn  Mn57  1  0.7531  0.0031  0.4946  1
  Mn  Mn58  1  0.7704  0.5029  0.0112  1
  Mn  Mn59  1  0.9921  0.2502  0.2523  1
  Mn  Mn60  1  0.9943  0.7481  0.7484  1
  Mn  Mn61  1  0.9988  0.7506  0.4942  1
  Mn  Mn62  1  0.9991  0.7515  0.2547  1
  Mn  Mn63  1  0.9997  0.2499  0.4879  1
  O  O64  1  0.0261  0.2779  0.1211  1
  O  O65  1  0.0298  0.7470  0.6195  1
  O  O66  1  0.0384  0.7498  0.1299  1
  O  O67  1  0.0740  0.9185  0.7549  1
  O  O68  1  0.0954  0.3931  0.2713  1
  O  O69  1  0.1037  0.8936  0.9889  1
  O  O70  1  0.1037  0.8942  0.2690  1
  O  O71  1  0.1056  0.3934  0.4789  1
  O  O72  1  0.1101  0.8979  0.4814  1
  O  O73  1  0.1402  0.6445  0.2732  1
  O  O74  1  0.1423  0.1589  0.9912  1
  O  O75  1  0.1424  0.6417  0.4793  1
  O  O76  1  0.1445  0.1487  0.2649  1
  O  O77  1  0.1454  0.3965  0.8179  1
  O  O78  1  0.1469  0.6641  0.7731  1
  O  O79  1  0.1511  0.1517  0.4833  1
  O  O80  1  0.1522  0.6401  0.9742  1
  O  O81  1  0.2051  0.0078  0.1249  1
  O  O82  1  0.2098  0.1735  0.7441  1
  O  O83  1  0.2124  0.0126  0.6230  1
  O  O84  1  0.2154  0.5058  0.1324  1
  O  O85  1  0.2285  0.4938  0.6189  1
  O  O86  1  0.2596  0.0019  0.8680  1
  O  O87  1  0.2871  0.4860  0.3735  1
  O  O88  1  0.2886  0.9937  0.3774  1
  O  O89  1  0.3393  0.8596  0.7295  1
  O  O90  1  0.3532  0.3557  0.2293  1
  O  O91  1  0.3534  0.8578  0.0183  1
  O  O92  1  0.3563  0.8608  0.2297  1
  O  O93  1  0.3566  0.8593  0.5202  1
  O  O94  1  0.3573  0.3552  0.5077  1
  O  O95  1  0.3628  0.3543  0.9834  1
  O  O96  1  0.3857  0.6087  0.5104  1
  O  O97  1  0.3864  0.1048  0.0222  1
  O  O98  1  0.3890  0.6118  0.2388  1
  O  O99  1  0.3928  0.1103  0.2215  1
  O  O100  1  0.3991  0.1081  0.5250  1
  O  O101  1  0.4151  0.5848  0.7438  1
  O  O102  1  0.4191  0.5954  0.0143  1
  O  O103  1  0.4569  0.2287  0.3662  1
  O  O104  1  0.4587  0.7502  0.3749  1
  O  O105  1  0.4593  0.7526  0.8723  1
  O  O106  1  0.4656  0.2179  0.8595  1
  O  O107  1  0.4704  0.3002  0.6694  1
  O  O108  1  0.5272  0.7430  0.6216  1
  O  O109  1  0.5306  0.2798  0.1151  1
  O  O110  1  0.5362  0.7480  0.1306  1
  O  O111  1  0.5800  0.9053  0.7521  1
  O  O112  1  0.5987  0.3959  0.2704  1
  O  O113  1  0.6006  0.3889  0.4838  1
  O  O114  1  0.6055  0.8893  0.4842  1
  O  O115  1  0.6068  0.8975  0.2692  1
  O  O116  1  0.6107  0.8849  0.9884  1
  O  O117  1  0.6355  0.1462  0.9848  1
  O  O118  1  0.6369  0.6418  0.4761  1
  O  O119  1  0.6430  0.6445  0.2732  1
  O  O120  1  0.6439  0.6613  0.7769  1
  O  O121  1  0.6454  0.3975  0.8090  1
  O  O122  1  0.6456  0.1458  0.4803  1
  O  O123  1  0.6457  0.1494  0.2642  1
  O  O124  1  0.6531  0.6313  0.9700  1
  O  O125  1  0.6718  0.1569  0.7495  1
  O  O126  1  0.7048  0.0080  0.1261  1
  O  O127  1  0.7164  0.5043  0.1315  1
  O  O128  1  0.7208  0.5003  0.6180  1
  O  O129  1  0.7219  0.0078  0.6248  1
  O  O130  1  0.7732  0.9910  0.8641  1
  O  O131  1  0.7845  0.4842  0.3729  1
  O  O132  1  0.7876  0.9930  0.3712  1
  O  O133  1  0.8384  0.8431  0.7279  1
  O  O134  1  0.8507  0.3559  0.2304  1
  O  O135  1  0.8552  0.8593  0.2287  1
  O  O136  1  0.8562  0.8583  0.0228  1
  O  O137  1  0.8587  0.8630  0.5161  1
  O  O138  1  0.8627  0.3618  0.5076  1
  O  O139  1  0.8798  0.6167  0.5056  1
  O  O140  1  0.8849  0.1084  0.0188  1
  O  O141  1  0.8870  0.6098  0.2382  1
  O  O142  1  0.8898  0.1078  0.2217  1
  O  O143  1  0.8910  0.3647  0.9724  1
  O  O144  1  0.9018  0.1117  0.5213  1
  O  O145  1  0.9125  0.5864  0.7532  1
  O  O146  1  0.9178  0.6024  0.0173  1
  O  O147  1  0.9565  0.2287  0.3668  1
  O  O148  1  0.9620  0.7500  0.3737  1
  O  O149  1  0.9673  0.7585  0.8799  1
  O  O150  1  0.9773  0.2907  0.6721  1
  O  O151  1  0.9861  0.1864  0.8481  1
]