data_[Ca32Ti12Mn20O80]
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 [11.1961]
_cell_length_b [11.3342]
_cell_length_c [15.4470]
_cell_angle_alpha [89.9541]
_cell_angle_beta [89.2034]
_cell_angle_gamma [88.1474]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8Ti3Mn5O20]
_chemical_formula_sum '[Ca32 Ti12 Mn20 O80]'
_cell_volume [1958.9915]
_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  0.0210  0.5400  0.6205  1
  Ca  Ca1  1  0.0212  0.0163  0.6217  1
  Ca  Ca2  1  0.0250  0.5385  0.1240  1
  Ca  Ca3  1  0.0250  0.0340  0.1219  1
  Ca  Ca4  1  0.0452  0.0118  0.8798  1
  Ca  Ca5  1  0.0452  0.0154  0.3828  1
  Ca  Ca6  1  0.0456  0.5161  0.3875  1
  Ca  Ca7  1  0.0459  0.5130  0.8792  1
  Ca  Ca8  1  0.2250  0.2542  0.6176  1
  Ca  Ca9  1  0.2318  0.7522  0.6145  1
  Ca  Ca10  1  0.2415  0.2554  0.1242  1
  Ca  Ca11  1  0.2466  0.7535  0.1254  1
  Ca  Ca12  1  0.2502  0.7670  0.3767  1
  Ca  Ca13  1  0.2602  0.2592  0.3783  1
  Ca  Ca14  1  0.2653  0.2461  0.8631  1
  Ca  Ca15  1  0.2695  0.7475  0.8591  1
  Ca  Ca16  1  0.4474  0.9775  0.6213  1
  Ca  Ca17  1  0.4541  0.4775  0.6260  1
  Ca  Ca18  1  0.4545  0.4799  0.1234  1
  Ca  Ca19  1  0.4581  0.9821  0.1224  1
  Ca  Ca20  1  0.4723  0.9864  0.3742  1
  Ca  Ca21  1  0.4724  0.9781  0.8671  1
  Ca  Ca22  1  0.4811  0.4771  0.8726  1
  Ca  Ca23  1  0.4885  0.4868  0.3711  1
  Ca  Ca24  1  0.7553  0.7148  0.3944  1
  Ca  Ca25  1  0.7553  0.2681  0.8871  1
  Ca  Ca26  1  0.7576  0.2656  0.3888  1
  Ca  Ca27  1  0.7589  0.7466  0.8914  1
  Ca  Ca28  1  0.7677  0.2178  0.6220  1
  Ca  Ca29  1  0.7716  0.7325  0.1200  1
  Ca  Ca30  1  0.7727  0.2217  0.1205  1
  Ca  Ca31  1  0.7802  0.7370  0.6154  1
  Ti  Ti32  1  0.0053  0.7841  0.2556  1
  Ti  Ti33  1  0.0060  0.2837  0.2544  1
  Ti  Ti34  1  0.0119  0.2738  0.9965  1
  Ti  Ti35  1  0.0189  0.7696  0.9962  1
  Ti  Ti36  1  0.7349  0.9432  0.7433  1
  Ti  Ti37  1  0.7358  0.9418  0.2461  1
  Ti  Ti38  1  0.7372  0.4469  0.2329  1
  Ti  Ti39  1  0.7534  0.0147  0.4695  1
  Ti  Ti40  1  0.7544  0.0188  0.9735  1
  Ti  Ti41  1  0.7649  0.5140  0.9848  1
  Ti  Ti42  1  0.9947  0.2793  0.7524  1
  Ti  Ti43  1  0.9985  0.2718  0.5006  1
  Mn  Mn44  1  0.0060  0.7619  0.4955  1
  Mn  Mn45  1  0.0064  0.7734  0.7557  1
  Mn  Mn46  1  0.2465  0.9995  0.7479  1
  Mn  Mn47  1  0.2479  0.5002  0.7494  1
  Mn  Mn48  1  0.2492  0.0032  0.5006  1
  Mn  Mn49  1  0.2553  0.0098  0.2480  1
  Mn  Mn50  1  0.2554  0.5070  0.2508  1
  Mn  Mn51  1  0.2570  0.4962  0.9998  1
  Mn  Mn52  1  0.2578  0.9940  0.9998  1
  Mn  Mn53  1  0.2591  0.5022  0.5011  1
  Mn  Mn54  1  0.4925  0.2458  0.7425  1
  Mn  Mn55  1  0.4992  0.2252  0.9915  1
  Mn  Mn56  1  0.4992  0.2334  0.5003  1
  Mn  Mn57  1  0.4998  0.7521  0.2537  1
  Mn  Mn58  1  0.5003  0.2515  0.2528  1
  Mn  Mn59  1  0.5033  0.7262  0.9932  1
  Mn  Mn60  1  0.5056  0.7259  0.4905  1
  Mn  Mn61  1  0.5068  0.7461  0.7464  1
  Mn  Mn62  1  0.7251  0.4464  0.7351  1
  Mn  Mn63  1  0.7719  0.5052  0.5263  1
  O  O64  1  0.0003  0.7450  0.6209  1
  O  O65  1  0.0653  0.4176  0.7374  1
  O  O66  1  0.0784  0.4196  0.2385  1
  O  O67  1  0.0803  0.9192  0.2374  1
  O  O68  1  0.0861  0.4012  0.5180  1
  O  O69  1  0.0916  0.9271  0.7440  1
  O  O70  1  0.0956  0.4104  0.0160  1
  O  O71  1  0.1007  0.9088  0.0157  1
  O  O72  1  0.1052  0.9029  0.5103  1
  O  O73  1  0.1125  0.1679  0.7815  1
  O  O74  1  0.1194  0.6629  0.2670  1
  O  O75  1  0.1231  0.1656  0.2694  1
  O  O76  1  0.1283  0.1638  0.4780  1
  O  O77  1  0.1337  0.1698  0.9752  1
  O  O78  1  0.1409  0.6443  0.7774  1
  O  O79  1  0.1413  0.6675  0.9756  1
  O  O80  1  0.1591  0.6472  0.4779  1
  O  O81  1  0.2377  0.0445  0.6253  1
  O  O82  1  0.2436  0.5424  0.6271  1
  O  O83  1  0.2442  0.5446  0.1221  1
  O  O84  1  0.2443  0.0470  0.1203  1
  O  O85  1  0.2529  0.4550  0.8742  1
  O  O86  1  0.2538  0.9754  0.3761  1
  O  O87  1  0.2546  0.9572  0.8745  1
  O  O88  1  0.2547  0.4647  0.3779  1
  O  O89  1  0.3354  0.3471  0.7272  1
  O  O90  1  0.3453  0.8459  0.2347  1
  O  O91  1  0.3458  0.3451  0.2320  1
  O  O92  1  0.3493  0.8384  0.7238  1
  O  O93  1  0.3541  0.3480  0.5222  1
  O  O94  1  0.3722  0.3411  0.0304  1
  O  O95  1  0.3750  0.8380  0.5156  1
  O  O96  1  0.3753  0.8419  0.0330  1
  O  O97  1  0.3958  0.0918  0.4909  1
  O  O98  1  0.4007  0.0927  0.7558  1
  O  O99  1  0.4010  0.0819  0.9825  1
  O  O100  1  0.4031  0.5833  0.9847  1
  O  O101  1  0.4219  0.5843  0.4957  1
  O  O102  1  0.4308  0.5918  0.2509  1
  O  O103  1  0.4329  0.0902  0.2505  1
  O  O104  1  0.4444  0.5827  0.7536  1
  O  O105  1  0.5464  0.2804  0.8683  1
  O  O106  1  0.5517  0.2908  0.3791  1
  O  O107  1  0.5556  0.7874  0.8728  1
  O  O108  1  0.5583  0.7946  0.3764  1
  O  O109  1  0.6025  0.3413  0.6632  1
  O  O110  1  0.6084  0.8829  0.6849  1
  O  O111  1  0.6142  0.3673  0.1794  1
  O  O112  1  0.6155  0.8723  0.1857  1
  O  O113  1  0.6426  0.1100  0.5273  1
  O  O114  1  0.6445  0.1155  0.0302  1
  O  O115  1  0.6495  0.6178  0.0314  1
  O  O116  1  0.6522  0.6439  0.5183  1
  O  O117  1  0.7006  0.0214  0.3523  1
  O  O118  1  0.7025  0.5106  0.3380  1
  O  O119  1  0.7050  0.0141  0.8563  1
  O  O120  1  0.7141  0.4966  0.8719  1
  O  O121  1  0.7754  0.8690  0.0101  1
  O  O122  1  0.7881  0.8658  0.5007  1
  O  O123  1  0.8012  0.3617  0.0169  1
  O  O124  1  0.8160  0.8033  0.7559  1
  O  O125  1  0.8164  0.5455  0.6537  1
  O  O126  1  0.8213  0.0289  0.6724  1
  O  O127  1  0.8216  0.5443  0.1655  1
  O  O128  1  0.8216  0.0354  0.1794  1
  O  O129  1  0.8244  0.2866  0.7529  1
  O  O130  1  0.8244  0.8019  0.2584  1
  O  O131  1  0.8275  0.3064  0.2503  1
  O  O132  1  0.8285  0.3373  0.5119  1
  O  O133  1  0.8865  0.1021  0.4679  1
  O  O134  1  0.8873  0.1089  0.9760  1
  O  O135  1  0.8937  0.6122  0.9765  1
  O  O136  1  0.9055  0.6202  0.4782  1
  O  O137  1  0.9657  0.8155  0.8887  1
  O  O138  1  0.9682  0.3166  0.8835  1
  O  O139  1  0.9800  0.3061  0.3756  1
  O  O140  1  0.9852  0.7458  0.1221  1
  O  O141  1  0.9895  0.8088  0.3749  1
  O  O142  1  0.9895  0.2387  0.1234  1
  O  O143  1  0.9952  0.2272  0.6269  1
]