data_[Ca32Mn28Al4O90]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7470]
_cell_length_b [10.8881]
_cell_length_c [15.1499]
_cell_angle_alpha [90.0376]
_cell_angle_beta [90.0239]
_cell_angle_gamma [90.8025]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca16Mn14Al2O45]
_chemical_formula_sum '[Ca32 Mn28 Al4 O90]'
_cell_volume [1772.5819]
_cell_formula_units_Z [2]
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  0.0002  0.5211  0.8738  1
  Ca  Ca1  1  0.0030  0.9818  0.1158  1
  Ca  Ca2  1  0.0049  0.4738  0.1248  1
  Ca  Ca3  1  0.0051  0.5157  0.3726  1
  Ca  Ca4  1  0.0054  0.9779  0.6262  1
  Ca  Ca5  1  0.0208  0.4743  0.6256  1
  Ca  Ca6  1  0.2342  0.7680  0.3898  1
  Ca  Ca7  1  0.2407  0.7324  0.1168  1
  Ca  Ca8  1  0.2443  0.2235  0.1229  1
  Ca  Ca9  1  0.2457  0.7297  0.6282  1
  Ca  Ca10  1  0.2463  0.2254  0.6267  1
  Ca  Ca11  1  0.2516  0.7714  0.8739  1
  Ca  Ca12  1  0.2519  0.2716  0.3753  1
  Ca  Ca13  1  0.2565  0.2730  0.8753  1
  Ca  Ca14  1  0.4909  0.5210  0.8732  1
  Ca  Ca15  1  0.4918  0.4726  0.6328  1
  Ca  Ca16  1  0.4936  0.5089  0.3717  1
  Ca  Ca17  1  0.4956  0.0262  0.8731  1
  Ca  Ca18  1  0.4996  0.0357  0.3825  1
  Ca  Ca19  1  0.5024  0.9785  0.6279  1
  Ca  Ca20  1  0.5040  0.4656  0.1244  1
  Ca  Ca21  1  0.5044  0.9867  0.1165  1
  Ca  Ca22  1  0.7431  0.2269  0.1201  1
  Ca  Ca23  1  0.7435  0.2202  0.6262  1
  Ca  Ca24  1  0.7526  0.7658  0.3797  1
  Ca  Ca25  1  0.7548  0.2698  0.8752  1
  Ca  Ca26  1  0.7549  0.7542  0.6334  1
  Ca  Ca27  1  0.7551  0.7685  0.8763  1
  Ca  Ca28  1  0.7593  0.2703  0.3671  1
  Ca  Ca29  1  0.7616  0.7375  0.1249  1
  Ca  Ca30  1  0.9947  0.0222  0.8745  1
  Ca  Ca31  1  0.9979  0.0285  0.3801  1
  Mn  Mn32  1  0.0008  0.7502  0.7510  1
  Mn  Mn33  1  0.0022  0.2481  0.5012  1
  Mn  Mn34  1  0.0030  0.2497  0.9986  1
  Mn  Mn35  1  0.2390  0.0020  0.2494  1
  Mn  Mn36  1  0.2462  0.4863  0.2451  1
  Mn  Mn37  1  0.2496  0.5004  0.7513  1
  Mn  Mn38  1  0.2497  0.0027  0.9979  1
  Mn  Mn39  1  0.2497  0.0036  0.4993  1
  Mn  Mn40  1  0.2503  0.0003  0.7505  1
  Mn  Mn41  1  0.2519  0.4996  0.4997  1
  Mn  Mn42  1  0.2543  0.5024  0.0010  1
  Mn  Mn43  1  0.4921  0.7597  0.4979  1
  Mn  Mn44  1  0.4974  0.2491  0.2497  1
  Mn  Mn45  1  0.5002  0.2532  0.5019  1
  Mn  Mn46  1  0.5017  0.2496  0.7506  1
  Mn  Mn47  1  0.5017  0.7487  0.7509  1
  Mn  Mn48  1  0.5021  0.2519  0.9998  1
  Mn  Mn49  1  0.5281  0.7493  0.2424  1
  Mn  Mn50  1  0.7463  0.5012  0.7601  1
  Mn  Mn51  1  0.7496  0.0004  0.7526  1
  Mn  Mn52  1  0.7498  0.9992  0.4977  1
  Mn  Mn53  1  0.7504  0.5011  0.2451  1
  Mn  Mn54  1  0.7505  0.9962  0.0018  1
  Mn  Mn55  1  0.7605  0.4899  0.4895  1
  Mn  Mn56  1  0.9940  0.2440  0.2465  1
  Mn  Mn57  1  0.9969  0.7502  0.5008  1
  Mn  Mn58  1  0.9974  0.7489  0.0011  1
  Mn  Mn59  1  0.9997  0.2502  0.7502  1
  Al  Al60  1  0.0167  0.7285  0.2466  1
  Al  Al61  1  0.4861  0.7712  0.9951  1
  Al  Al62  1  0.7300  0.0178  0.2492  1
  Al  Al63  1  0.7697  0.4849  0.0006  1
  O  O64  1  0.0188  0.7468  0.3711  1
  O  O65  1  0.0361  0.7373  0.8759  1
  O  O66  1  0.0365  0.2429  0.3757  1
  O  O67  1  0.0421  0.2395  0.8746  1
  O  O68  1  0.0895  0.1000  0.2300  1
  O  O69  1  0.1003  0.1026  0.5185  1
  O  O70  1  0.1019  0.6054  0.5129  1
  O  O71  1  0.1039  0.1053  0.7292  1
  O  O72  1  0.1045  0.6057  0.7315  1
  O  O73  1  0.1057  0.6075  0.0217  1
  O  O74  1  0.1067  0.1071  0.0204  1
  O  O75  1  0.1145  0.5998  0.2305  1
  O  O76  1  0.1386  0.3425  0.2277  1
  O  O77  1  0.1447  0.8573  0.0177  1
  O  O78  1  0.1459  0.3553  0.7290  1
  O  O79  1  0.1462  0.8512  0.5188  1
  O  O80  1  0.1471  0.8543  0.7313  1
  O  O81  1  0.1486  0.3569  0.0235  1
  O  O82  1  0.1498  0.3529  0.5203  1
  O  O83  1  0.1539  0.8441  0.2371  1
  O  O84  1  0.2082  0.9897  0.8747  1
  O  O85  1  0.2122  0.9840  0.3743  1
  O  O86  1  0.2132  0.4911  0.8762  1
  O  O87  1  0.2219  0.4986  0.3721  1
  O  O88  1  0.2823  0.5131  0.6252  1
  O  O89  1  0.2890  0.0100  0.6249  1
  O  O90  1  0.2899  0.0052  0.1268  1
  O  O91  1  0.2963  0.5175  0.1263  1
  O  O92  1  0.3537  0.1494  0.4785  1
  O  O93  1  0.3541  0.1474  0.9792  1
  O  O94  1  0.3551  0.1451  0.7718  1
  O  O95  1  0.3553  0.1382  0.2757  1
  O  O96  1  0.3559  0.6440  0.7710  1
  O  O97  1  0.3620  0.6396  0.4784  1
  O  O98  1  0.3683  0.6439  0.9826  1
  O  O99  1  0.3897  0.9032  0.4766  1
  O  O100  1  0.3914  0.9022  0.9788  1
  O  O101  1  0.3961  0.3953  0.2669  1
  O  O102  1  0.3962  0.3960  0.7677  1
  O  O103  1  0.3966  0.8940  0.7704  1
  O  O104  1  0.3982  0.3970  0.9807  1
  O  O105  1  0.3988  0.3979  0.4833  1
  O  O106  1  0.4579  0.2550  0.1256  1
  O  O107  1  0.4616  0.7632  0.1269  1
  O  O108  1  0.4618  0.2563  0.6258  1
  O  O109  1  0.4633  0.7555  0.6237  1
  O  O110  1  0.5191  0.7341  0.3666  1
  O  O111  1  0.5394  0.7368  0.8783  1
  O  O112  1  0.5409  0.2435  0.8749  1
  O  O113  1  0.5426  0.2504  0.3768  1
  O  O114  1  0.5926  0.1052  0.2322  1
  O  O115  1  0.5990  0.5923  0.2249  1
  O  O116  1  0.6038  0.1032  0.5181  1
  O  O117  1  0.6057  0.1052  0.7302  1
  O  O118  1  0.6086  0.1063  0.0190  1
  O  O119  1  0.6112  0.6070  0.7183  1
  O  O120  1  0.6400  0.8464  0.0212  1
  O  O121  1  0.6424  0.8580  0.7324  1
  O  O122  1  0.6425  0.3630  0.0241  1
  O  O123  1  0.6442  0.3750  0.5308  1
  O  O124  1  0.6469  0.8444  0.5147  1
  O  O125  1  0.6470  0.3573  0.7283  1
  O  O126  1  0.6497  0.3502  0.2284  1
  O  O127  1  0.6588  0.8649  0.2318  1
  O  O128  1  0.7051  0.4996  0.3719  1
  O  O129  1  0.7052  0.5026  0.8907  1
  O  O130  1  0.7099  0.9873  0.8765  1
  O  O131  1  0.7183  0.9830  0.3718  1
  O  O132  1  0.7814  0.5170  0.1201  1
  O  O133  1  0.7872  0.0012  0.6248  1
  O  O134  1  0.7875  0.0068  0.1286  1
  O  O135  1  0.8368  0.6444  0.4984  1
  O  O136  1  0.8496  0.1478  0.4798  1
  O  O137  1  0.8521  0.1319  0.2711  1
  O  O138  1  0.8523  0.6465  0.7620  1
  O  O139  1  0.8526  0.1460  0.7705  1
  O  O140  1  0.8526  0.6434  0.9851  1
  O  O141  1  0.8554  0.1424  0.9783  1
  O  O142  1  0.8557  0.6522  0.2661  1
  O  O143  1  0.8927  0.3985  0.2692  1
  O  O144  1  0.8942  0.8947  0.4787  1
  O  O145  1  0.8947  0.8933  0.9814  1
  O  O146  1  0.8952  0.8944  0.7697  1
  O  O147  1  0.8953  0.3987  0.7666  1
  O  O148  1  0.9017  0.3899  0.9785  1
  O  O149  1  0.9053  0.3957  0.4850  1
  O  O150  1  0.9554  0.2587  0.1229  1
  O  O151  1  0.9589  0.2612  0.6258  1
  O  O152  1  0.9663  0.7615  0.6250  1
  O  O153  1  0.9695  0.7669  0.1316  1
]