data_[Ca32Ti4Mn28O84]
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 [10.9954]
_cell_length_b [11.0187]
_cell_length_c [15.4224]
_cell_angle_alpha [89.5288]
_cell_angle_beta [89.9965]
_cell_angle_gamma [88.5810]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8TiMn7O21]
_chemical_formula_sum '[Ca32 Ti4 Mn28 O84]'
_cell_volume [1867.8672]
_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  0.0035  0.9551  0.1238  1
  Ca  Ca1  1  0.0080  0.0183  0.3778  1
  Ca  Ca2  1  0.0135  0.5500  0.8733  1
  Ca  Ca3  1  0.0140  0.5104  0.6136  1
  Ca  Ca4  1  0.0191  0.5196  0.1399  1
  Ca  Ca5  1  0.0260  0.5338  0.3787  1
  Ca  Ca6  1  0.2266  0.2375  0.5951  1
  Ca  Ca7  1  0.2437  0.7739  0.3762  1
  Ca  Ca8  1  0.2454  0.7339  0.6154  1
  Ca  Ca9  1  0.2486  0.7806  0.8760  1
  Ca  Ca10  1  0.2544  0.7323  0.1337  1
  Ca  Ca11  1  0.2610  0.2648  0.3699  1
  Ca  Ca12  1  0.2703  0.2210  0.8863  1
  Ca  Ca13  1  0.2706  0.2235  0.1267  1
  Ca  Ca14  1  0.4818  0.9911  0.8906  1
  Ca  Ca15  1  0.4851  0.9660  0.1299  1
  Ca  Ca16  1  0.4863  0.0061  0.3761  1
  Ca  Ca17  1  0.4875  0.5299  0.3696  1
  Ca  Ca18  1  0.4890  0.4963  0.6199  1
  Ca  Ca19  1  0.4937  0.4897  0.1349  1
  Ca  Ca20  1  0.4958  0.9593  0.6111  1
  Ca  Ca21  1  0.5250  0.5437  0.8745  1
  Ca  Ca22  1  0.7236  0.2365  0.1172  1
  Ca  Ca23  1  0.7345  0.2385  0.3753  1
  Ca  Ca24  1  0.7419  0.7798  0.3777  1
  Ca  Ca25  1  0.7480  0.7765  0.8819  1
  Ca  Ca26  1  0.7505  0.7466  0.1355  1
  Ca  Ca27  1  0.7533  0.2389  0.6078  1
  Ca  Ca28  1  0.7533  0.7486  0.6207  1
  Ca  Ca29  1  0.7573  0.2282  0.8785  1
  Ca  Ca30  1  0.9881  0.9880  0.8832  1
  Ca  Ca31  1  0.9946  0.9650  0.6124  1
  Ti  Ti32  1  0.0541  0.2693  0.7683  1
  Ti  Ti33  1  0.7284  0.9926  0.7456  1
  Ti  Ti34  1  0.7390  0.9899  0.0075  1
  Ti  Ti35  1  0.9812  0.2350  0.0110  1
  Mn  Mn36  1  0.0069  0.7446  0.0003  1
  Mn  Mn37  1  0.0196  0.2635  0.2465  1
  Mn  Mn38  1  0.2372  0.9932  0.7415  1
  Mn  Mn39  1  0.2440  0.9975  0.5001  1
  Mn  Mn40  1  0.2454  0.9917  0.0054  1
  Mn  Mn41  1  0.2474  0.5117  0.7525  1
  Mn  Mn42  1  0.2483  0.9990  0.2493  1
  Mn  Mn43  1  0.2506  0.4962  0.4995  1
  Mn  Mn44  1  0.2517  0.5028  0.2533  1
  Mn  Mn45  1  0.2673  0.5054  0.0046  1
  Mn  Mn46  1  0.4898  0.2371  0.5054  1
  Mn  Mn47  1  0.4915  0.2378  0.9959  1
  Mn  Mn48  1  0.4958  0.7498  0.7493  1
  Mn  Mn49  1  0.4961  0.7524  0.2538  1
  Mn  Mn50  1  0.4977  0.7440  0.4974  1
  Mn  Mn51  1  0.5010  0.2482  0.2502  1
  Mn  Mn52  1  0.5033  0.7416  0.0032  1
  Mn  Mn53  1  0.5508  0.2665  0.7542  1
  Mn  Mn54  1  0.7366  0.9975  0.2510  1
  Mn  Mn55  1  0.7392  0.5109  0.2482  1
  Mn  Mn56  1  0.7472  0.0021  0.4985  1
  Mn  Mn57  1  0.7498  0.5168  0.7473  1
  Mn  Mn58  1  0.7564  0.5073  0.5097  1
  Mn  Mn59  1  0.7712  0.5043  0.0098  1
  Mn  Mn60  1  0.9869  0.2540  0.4839  1
  Mn  Mn61  1  0.9960  0.7577  0.7498  1
  Mn  Mn62  1  0.9975  0.7521  0.4965  1
  Mn  Mn63  1  0.9994  0.7540  0.2548  1
  O  O64  1  0.0043  0.2957  0.1218  1
  O  O65  1  0.0291  0.7490  0.6237  1
  O  O66  1  0.0360  0.7430  0.1274  1
  O  O67  1  0.0776  0.9097  0.7608  1
  O  O68  1  0.0945  0.3928  0.4894  1
  O  O69  1  0.0974  0.8998  0.2670  1
  O  O70  1  0.1004  0.4098  0.2694  1
  O  O71  1  0.1007  0.8935  0.4826  1
  O  O72  1  0.1033  0.8927  0.9869  1
  O  O73  1  0.1331  0.1711  0.9884  1
  O  O74  1  0.1355  0.1506  0.4745  1
  O  O75  1  0.1382  0.3943  0.8206  1
  O  O76  1  0.1426  0.6433  0.4833  1
  O  O77  1  0.1429  0.6606  0.7728  1
  O  O78  1  0.1437  0.6504  0.2723  1
  O  O79  1  0.1483  0.1453  0.2625  1
  O  O80  1  0.1532  0.6364  0.9696  1
  O  O81  1  0.1896  0.1718  0.7474  1
  O  O82  1  0.1986  0.0155  0.6205  1
  O  O83  1  0.2059  0.0097  0.1269  1
  O  O84  1  0.2244  0.4904  0.6254  1
  O  O85  1  0.2274  0.5115  0.1292  1
  O  O86  1  0.2732  0.9986  0.8685  1
  O  O87  1  0.2800  0.9895  0.3754  1
  O  O88  1  0.2802  0.4855  0.3765  1
  O  O89  1  0.3442  0.8541  0.7229  1
  O  O90  1  0.3470  0.3454  0.9937  1
  O  O91  1  0.3514  0.8529  0.2287  1
  O  O92  1  0.3531  0.8560  0.5201  1
  O  O93  1  0.3560  0.3529  0.5120  1
  O  O94  1  0.3578  0.8427  0.0204  1
  O  O95  1  0.3585  0.3532  0.2368  1
  O  O96  1  0.3802  0.0992  0.5267  1
  O  O97  1  0.3832  0.0931  0.0175  1
  O  O98  1  0.3866  0.6018  0.5150  1
  O  O99  1  0.3914  0.1005  0.2295  1
  O  O100  1  0.3997  0.6055  0.2372  1
  O  O101  1  0.4138  0.5699  0.7494  1
  O  O102  1  0.4226  0.5900  0.0084  1
  O  O103  1  0.4558  0.7456  0.3752  1
  O  O104  1  0.4659  0.7547  0.8764  1
  O  O105  1  0.4749  0.2271  0.3787  1
  O  O106  1  0.4770  0.2123  0.8671  1
  O  O107  1  0.5216  0.2785  0.1163  1
  O  O108  1  0.5295  0.2811  0.6268  1
  O  O109  1  0.5383  0.7437  0.6229  1
  O  O110  1  0.5405  0.7479  0.1272  1
  O  O111  1  0.5812  0.9281  0.7636  1
  O  O112  1  0.5921  0.8942  0.2703  1
  O  O113  1  0.6081  0.8910  0.9873  1
  O  O114  1  0.6096  0.8937  0.4801  1
  O  O115  1  0.6294  0.4002  0.2964  1
  O  O116  1  0.6371  0.6213  0.4720  1
  O  O117  1  0.6446  0.1501  0.4925  1
  O  O118  1  0.6460  0.6565  0.2743  1
  O  O119  1  0.6469  0.1509  0.9910  1
  O  O120  1  0.6558  0.6587  0.7766  1
  O  O121  1  0.6560  0.4009  0.8121  1
  O  O122  1  0.6584  0.6366  0.9779  1
  O  O123  1  0.6621  0.1578  0.2516  1
  O  O124  1  0.7081  0.4752  0.6255  1
  O  O125  1  0.7094  0.0033  0.1272  1
  O  O126  1  0.7129  0.9957  0.6212  1
  O  O127  1  0.7146  0.1624  0.7448  1
  O  O128  1  0.7175  0.4605  0.1281  1
  O  O129  1  0.7750  0.9986  0.8751  1
  O  O130  1  0.7857  0.0065  0.3731  1
  O  O131  1  0.8330  0.3562  0.4872  1
  O  O132  1  0.8445  0.8597  0.7311  1
  O  O133  1  0.8535  0.8583  0.5164  1
  O  O134  1  0.8540  0.8548  0.0203  1
  O  O135  1  0.8566  0.3522  0.9772  1
  O  O136  1  0.8573  0.8673  0.2288  1
  O  O137  1  0.8886  0.5983  0.2414  1
  O  O138  1  0.8916  0.1024  0.0303  1
  O  O139  1  0.8923  0.1121  0.5236  1
  O  O140  1  0.8936  0.6110  0.5118  1
  O  O141  1  0.9055  0.5902  0.7392  1
  O  O142  1  0.9199  0.5954  0.0103  1
  O  O143  1  0.9395  0.2280  0.3491  1
  O  O144  1  0.9579  0.7453  0.3756  1
  O  O145  1  0.9594  0.7563  0.8745  1
  O  O146  1  0.9624  0.2019  0.8533  1
  O  O147  1  0.9835  0.3053  0.6653  1
]