data_[Ca32Ti12Mn20O84]
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 [11.1218]
_cell_length_b [11.1502]
_cell_length_c [15.4645]
_cell_angle_alpha [90.4367]
_cell_angle_beta [90.0437]
_cell_angle_gamma [91.3431]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8Ti3Mn5O21]
_chemical_formula_sum '[Ca32 Ti12 Mn20 O84]'
_cell_volume [1917.1716]
_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  0.0011  0.9946  0.6181  1
  Ca  Ca1  1  0.0079  0.9635  0.3871  1
  Ca  Ca2  1  0.0241  0.9785  0.1187  1
  Ca  Ca3  1  0.2174  0.2235  0.1213  1
  Ca  Ca4  1  0.2254  0.2437  0.3906  1
  Ca  Ca5  1  0.2416  0.7420  0.8618  1
  Ca  Ca6  1  0.2517  0.7460  0.3754  1
  Ca  Ca7  1  0.2521  0.7658  0.1212  1
  Ca  Ca8  1  0.2564  0.7685  0.6128  1
  Ca  Ca9  1  0.2736  0.2447  0.6184  1
  Ca  Ca10  1  0.2755  0.2413  0.8810  1
  Ca  Ca11  1  0.4823  0.5396  0.1200  1
  Ca  Ca12  1  0.5002  0.4894  0.8636  1
  Ca  Ca13  1  0.5100  0.9563  0.3862  1
  Ca  Ca14  1  0.5133  0.5335  0.6274  1
  Ca  Ca15  1  0.5153  0.9650  0.8685  1
  Ca  Ca16  1  0.5233  0.4873  0.3761  1
  Ca  Ca17  1  0.5264  0.9969  0.6196  1
  Ca  Ca18  1  0.5315  0.9746  0.1226  1
  Ca  Ca19  1  0.7188  0.2632  0.6254  1
  Ca  Ca20  1  0.7202  0.2297  0.8633  1
  Ca  Ca21  1  0.7331  0.2289  0.1152  1
  Ca  Ca22  1  0.7369  0.7179  0.8649  1
  Ca  Ca23  1  0.7520  0.7712  0.6255  1
  Ca  Ca24  1  0.7539  0.7651  0.1273  1
  Ca  Ca25  1  0.7597  0.2330  0.4033  1
  Ca  Ca26  1  0.7623  0.7246  0.3886  1
  Ca  Ca27  1  0.9719  0.5446  0.6217  1
  Ca  Ca28  1  0.9752  0.5355  0.8579  1
  Ca  Ca29  1  0.9865  0.5406  0.1242  1
  Ca  Ca30  1  0.9878  0.5095  0.3888  1
  Ca  Ca31  1  0.9972  0.9565  0.8784  1
  Ti  Ti32  1  0.0070  0.2532  0.5217  1
  Ti  Ti33  1  0.0193  0.2413  0.9734  1
  Ti  Ti34  1  0.2589  0.0021  0.4989  1
  Ti  Ti35  1  0.2657  0.9886  0.9949  1
  Ti  Ti36  1  0.2717  0.9994  0.7470  1
  Ti  Ti37  1  0.2719  0.9883  0.2519  1
  Ti  Ti38  1  0.4403  0.2555  0.2390  1
  Ti  Ti39  1  0.5075  0.2326  0.0028  1
  Ti  Ti40  1  0.7574  0.9828  0.9940  1
  Ti  Ti41  1  0.7772  0.9943  0.2576  1
  Ti  Ti42  1  0.9387  0.2637  0.2451  1
  Ti  Ti43  1  0.9790  0.2649  0.7433  1
  Mn  Mn44  1  0.0046  0.7513  0.5021  1
  Mn  Mn45  1  0.0078  0.7453  0.2505  1
  Mn  Mn46  1  0.2234  0.5013  0.9891  1
  Mn  Mn47  1  0.2478  0.5047  0.4897  1
  Mn  Mn48  1  0.2605  0.5037  0.2568  1
  Mn  Mn49  1  0.2624  0.5144  0.7506  1
  Mn  Mn50  1  0.4872  0.7426  0.9957  1
  Mn  Mn51  1  0.4914  0.2450  0.7438  1
  Mn  Mn52  1  0.5012  0.7497  0.7479  1
  Mn  Mn53  1  0.5043  0.7430  0.2499  1
  Mn  Mn54  1  0.5066  0.7387  0.4982  1
  Mn  Mn55  1  0.5072  0.2322  0.4887  1
  Mn  Mn56  1  0.7216  0.4990  0.9996  1
  Mn  Mn57  1  0.7430  0.4978  0.7474  1
  Mn  Mn58  1  0.7505  0.4933  0.5020  1
  Mn  Mn59  1  0.7526  0.0009  0.7517  1
  Mn  Mn60  1  0.7566  0.5078  0.2472  1
  Mn  Mn61  1  0.7575  0.9943  0.4993  1
  Mn  Mn62  1  0.9889  0.7416  0.0006  1
  Mn  Mn63  1  0.9982  0.7602  0.7478  1
  O  O64  1  0.0331  0.1771  0.1765  1
  O  O65  1  0.0392  0.7605  0.6249  1
  O  O66  1  0.0410  0.7529  0.1244  1
  O  O67  1  0.0537  0.2630  0.8543  1
  O  O68  1  0.0579  0.2240  0.6416  1
  O  O69  1  0.0749  0.5952  0.9839  1
  O  O70  1  0.0942  0.5613  0.2585  1
  O  O71  1  0.0976  0.1011  0.9897  1
  O  O72  1  0.0979  0.1189  0.4763  1
  O  O73  1  0.1118  0.6070  0.4950  1
  O  O74  1  0.1171  0.3540  0.0289  1
  O  O75  1  0.1188  0.6066  0.7648  1
  O  O76  1  0.1468  0.8914  0.7773  1
  O  O77  1  0.1522  0.8661  0.4816  1
  O  O78  1  0.1592  0.8577  0.2641  1
  O  O79  1  0.1608  0.8628  0.9781  1
  O  O80  1  0.1628  0.3575  0.5122  1
  O  O81  1  0.2205  0.0119  0.6253  1
  O  O82  1  0.2316  0.0031  0.1267  1
  O  O83  1  0.2764  0.0054  0.3728  1
  O  O84  1  0.2858  0.4548  0.8697  1
  O  O85  1  0.2973  0.1684  0.2530  1
  O  O86  1  0.3021  0.0212  0.8791  1
  O  O87  1  0.3116  0.4493  0.3793  1
  O  O88  1  0.3133  0.1658  0.7493  1
  O  O89  1  0.3369  0.6285  0.0295  1
  O  O90  1  0.3464  0.1602  0.4929  1
  O  O91  1  0.3493  0.6581  0.2284  1
  O  O92  1  0.3494  0.6630  0.7233  1
  O  O93  1  0.3504  0.1762  0.0176  1
  O  O94  1  0.3608  0.6303  0.5218  1
  O  O95  1  0.3658  0.3842  0.1852  1
  O  O96  1  0.3682  0.4080  0.6947  1
  O  O97  1  0.3912  0.9076  0.5168  1
  O  O98  1  0.4021  0.9105  0.7285  1
  O  O99  1  0.4022  0.9001  0.0172  1
  O  O100  1  0.4158  0.9245  0.2403  1
  O  O101  1  0.4502  0.7576  0.8708  1
  O  O102  1  0.4623  0.7486  0.3741  1
  O  O103  1  0.4871  0.2790  0.8899  1
  O  O104  1  0.5065  0.2723  0.3471  1
  O  O105  1  0.5085  0.2172  0.6143  1
  O  O106  1  0.5327  0.1821  0.1587  1
  O  O107  1  0.5400  0.7542  0.1247  1
  O  O108  1  0.5420  0.7496  0.6246  1
  O  O109  1  0.5775  0.6014  0.9796  1
  O  O110  1  0.5909  0.5667  0.2479  1
  O  O111  1  0.5957  0.6058  0.7635  1
  O  O112  1  0.6029  0.3646  0.0433  1
  O  O113  1  0.6052  0.0981  0.7695  1
  O  O114  1  0.6128  0.5942  0.4852  1
  O  O115  1  0.6132  0.1099  0.9881  1
  O  O116  1  0.6177  0.0927  0.4731  1
  O  O117  1  0.6402  0.3554  0.7582  1
  O  O118  1  0.6404  0.3476  0.4893  1
  O  O119  1  0.6434  0.8456  0.4771  1
  O  O120  1  0.6437  0.8490  0.7741  1
  O  O121  1  0.6549  0.8594  0.9782  1
  O  O122  1  0.6568  0.8749  0.2660  1
  O  O123  1  0.7208  0.4794  0.6238  1
  O  O124  1  0.7267  0.9874  0.6239  1
  O  O125  1  0.7431  0.0128  0.1224  1
  O  O126  1  0.7707  0.4933  0.8734  1
  O  O127  1  0.7774  0.4880  0.3767  1
  O  O128  1  0.7942  0.1761  0.2551  1
  O  O129  1  0.7974  0.0287  0.8824  1
  O  O130  1  0.8033  0.0181  0.3762  1
  O  O131  1  0.8352  0.6250  0.0402  1
  O  O132  1  0.8457  0.1755  0.7416  1
  O  O133  1  0.8492  0.6435  0.7324  1
  O  O134  1  0.8540  0.6611  0.2325  1
  O  O135  1  0.8557  0.6407  0.5160  1
  O  O136  1  0.8603  0.2362  0.9945  1
  O  O137  1  0.8662  0.1617  0.5274  1
  O  O138  1  0.8674  0.3881  0.1842  1
  O  O139  1  0.8988  0.8952  0.5111  1
  O  O140  1  0.8995  0.8978  0.0142  1
  O  O141  1  0.9022  0.9165  0.7387  1
  O  O142  1  0.9126  0.3952  0.5162  1
  O  O143  1  0.9170  0.9235  0.2394  1
  O  O144  1  0.9244  0.4117  0.7331  1
  O  O145  1  0.9557  0.7485  0.8767  1
  O  O146  1  0.9772  0.7464  0.3751  1
  O  O147  1  0.9981  0.2927  0.3536  1
]