data_[Ca32Mn24Al8O80]
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 [10.8663]
_cell_length_b [10.9530]
_cell_length_c [15.4419]
_cell_angle_alpha [90.1188]
_cell_angle_beta [90.0872]
_cell_angle_gamma [90.4929]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Mn3AlO10]
_chemical_formula_sum '[Ca32 Mn24 Al8 O80]'
_cell_volume [1837.8128]
_cell_formula_units_Z [8]
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  0.0139  0.4997  0.8724  1
  Ca  Ca1  1  0.0224  0.9810  0.6106  1
  Ca  Ca2  1  0.0247  0.4779  0.1180  1
  Ca  Ca3  1  0.2154  0.7546  0.8870  1
  Ca  Ca4  1  0.2421  0.2232  0.6225  1
  Ca  Ca5  1  0.2466  0.2868  0.3851  1
  Ca  Ca6  1  0.2490  0.7567  0.3854  1
  Ca  Ca7  1  0.2513  0.7206  0.1241  1
  Ca  Ca8  1  0.2540  0.2786  0.8739  1
  Ca  Ca9  1  0.2679  0.7497  0.6173  1
  Ca  Ca10  1  0.2688  0.2881  0.1114  1
  Ca  Ca11  1  0.4785  0.0380  0.8813  1
  Ca  Ca12  1  0.4822  0.0004  0.6078  1
  Ca  Ca13  1  0.4875  0.4923  0.1264  1
  Ca  Ca14  1  0.4928  0.5279  0.3862  1
  Ca  Ca15  1  0.4929  0.0127  0.3820  1
  Ca  Ca16  1  0.5013  0.5107  0.8714  1
  Ca  Ca17  1  0.5052  0.4687  0.6223  1
  Ca  Ca18  1  0.5162  0.9796  0.1283  1
  Ca  Ca19  1  0.7297  0.7367  0.1258  1
  Ca  Ca20  1  0.7373  0.7440  0.3931  1
  Ca  Ca21  1  0.7376  0.7228  0.6178  1
  Ca  Ca22  1  0.7439  0.2355  0.6193  1
  Ca  Ca23  1  0.7445  0.7698  0.8980  1
  Ca  Ca24  1  0.7508  0.2622  0.3910  1
  Ca  Ca25  1  0.7592  0.2632  0.8658  1
  Ca  Ca26  1  0.7612  0.2657  0.1129  1
  Ca  Ca27  1  0.9875  0.5094  0.3632  1
  Ca  Ca28  1  0.9944  0.0143  0.8696  1
  Ca  Ca29  1  0.9976  0.4559  0.6280  1
  Ca  Ca30  1  0.9982  0.0289  0.3815  1
  Ca  Ca31  1  0.9997  0.9749  0.1231  1
  Mn  Mn32  1  0.0122  0.7376  0.7387  1
  Mn  Mn33  1  0.0124  0.2532  0.2426  1
  Mn  Mn34  1  0.2371  0.0110  0.2511  1
  Mn  Mn35  1  0.2385  0.9967  0.7507  1
  Mn  Mn36  1  0.2429  0.4907  0.7447  1
  Mn  Mn37  1  0.2461  0.9954  0.4945  1
  Mn  Mn38  1  0.2504  0.0011  0.9970  1
  Mn  Mn39  1  0.2511  0.5083  0.2518  1
  Mn  Mn40  1  0.2573  0.4996  0.5038  1
  Mn  Mn41  1  0.4941  0.2414  0.7471  1
  Mn  Mn42  1  0.4963  0.2744  0.0001  1
  Mn  Mn43  1  0.4989  0.2476  0.4941  1
  Mn  Mn44  1  0.4998  0.7532  0.5031  1
  Mn  Mn45  1  0.5033  0.2474  0.2505  1
  Mn  Mn46  1  0.5373  0.7546  0.7589  1
  Mn  Mn47  1  0.7272  0.9998  0.7656  1
  Mn  Mn48  1  0.7431  0.4883  0.7478  1
  Mn  Mn49  1  0.7486  0.0003  0.0093  1
  Mn  Mn50  1  0.7513  0.0026  0.4858  1
  Mn  Mn51  1  0.7564  0.5002  0.5034  1
  Mn  Mn52  1  0.9929  0.7472  0.9989  1
  Mn  Mn53  1  0.9946  0.2368  0.7500  1
  Mn  Mn54  1  0.9971  0.2549  0.9958  1
  Mn  Mn55  1  0.9990  0.2522  0.4995  1
  Al  Al56  1  0.0275  0.7625  0.2574  1
  Al  Al57  1  0.2523  0.5183  0.9912  1
  Al  Al58  1  0.4779  0.7702  0.0018  1
  Al  Al59  1  0.5178  0.7219  0.2444  1
  Al  Al60  1  0.7283  0.4765  0.2623  1
  Al  Al61  1  0.7575  0.9531  0.2384  1
  Al  Al62  1  0.7662  0.5003  0.9809  1
  Al  Al63  1  0.9802  0.7669  0.4948  1
  O  O64  1  0.0081  0.2491  0.3646  1
  O  O65  1  0.0094  0.7449  0.3700  1
  O  O66  1  0.0389  0.2171  0.8791  1
  O  O67  1  0.0674  0.0891  0.2365  1
  O  O68  1  0.0771  0.0837  0.7343  1
  O  O69  1  0.0867  0.5811  0.7280  1
  O  O70  1  0.0898  0.6187  0.2235  1
  O  O71  1  0.1025  0.6094  0.0095  1
  O  O72  1  0.1051  0.1047  0.5071  1
  O  O73  1  0.1333  0.8608  0.0280  1
  O  O74  1  0.1352  0.8168  0.5145  1
  O  O75  1  0.1410  0.3346  0.7364  1
  O  O76  1  0.1438  0.3615  0.0042  1
  O  O77  1  0.1465  0.8576  0.2154  1
  O  O78  1  0.1470  0.3612  0.5221  1
  O  O79  1  0.1550  0.3613  0.2349  1
  O  O80  1  0.1709  0.8322  0.7384  1
  O  O81  1  0.2032  0.5086  0.3786  1
  O  O82  1  0.2133  0.9712  0.8728  1
  O  O83  1  0.2164  0.9738  0.3749  1
  O  O84  1  0.2276  0.5245  0.8683  1
  O  O85  1  0.2682  0.0040  0.6243  1
  O  O86  1  0.2733  0.5048  0.1250  1
  O  O87  1  0.2896  0.5283  0.6276  1
  O  O88  1  0.3454  0.6641  0.9894  1
  O  O89  1  0.3480  0.1588  0.9909  1
  O  O90  1  0.3495  0.1364  0.7767  1
  O  O91  1  0.3537  0.6442  0.4853  1
  O  O92  1  0.3582  0.1418  0.4741  1
  O  O93  1  0.3596  0.6543  0.2626  1
  O  O94  1  0.3862  0.4184  0.9855  1
  O  O95  1  0.3921  0.4009  0.2693  1
  O  O96  1  0.3922  0.8918  0.4828  1
  O  O97  1  0.3927  0.3994  0.7679  1
  O  O98  1  0.4005  0.3875  0.4752  1
  O  O99  1  0.4097  0.0823  0.2434  1
  O  O100  1  0.4104  0.9177  0.0039  1
  O  O101  1  0.4585  0.2484  0.6193  1
  O  O102  1  0.4695  0.7943  0.6459  1
  O  O103  1  0.4838  0.7327  0.1224  1
  O  O104  1  0.4880  0.2578  0.1250  1
  O  O105  1  0.5318  0.7330  0.8902  1
  O  O106  1  0.5326  0.7412  0.3615  1
  O  O107  1  0.5416  0.2216  0.3694  1
  O  O108  1  0.5453  0.2406  0.8845  1
  O  O109  1  0.5821  0.0765  0.7298  1
  O  O110  1  0.6034  0.5893  0.7267  1
  O  O111  1  0.6049  0.6135  0.5191  1
  O  O112  1  0.6101  0.1026  0.5131  1
  O  O113  1  0.6223  0.8616  0.2306  1
  O  O114  1  0.6338  0.5963  0.2198  1
  O  O115  1  0.6413  0.3337  0.7322  1
  O  O116  1  0.6420  0.8585  0.0283  1
  O  O117  1  0.6426  0.4189  0.0310  1
  O  O118  1  0.6512  0.3584  0.5162  1
  O  O119  1  0.6545  0.8586  0.5089  1
  O  O120  1  0.6636  0.3305  0.2405  1
  O  O121  1  0.6985  0.9913  0.8916  1
  O  O122  1  0.7185  0.8302  0.7494  1
  O  O123  1  0.7229  0.5263  0.8724  1
  O  O124  1  0.7231  0.5082  0.3744  1
  O  O125  1  0.7467  0.0444  0.1417  1
  O  O126  1  0.7703  0.0200  0.3407  1
  O  O127  1  0.7945  0.5104  0.6291  1
  O  O128  1  0.8293  0.6426  0.0181  1
  O  O129  1  0.8409  0.1516  0.9870  1
  O  O130  1  0.8453  0.1260  0.7673  1
  O  O131  1  0.8501  0.1470  0.4936  1
  O  O132  1  0.8702  0.6419  0.4872  1
  O  O133  1  0.8811  0.4504  0.2310  1
  O  O134  1  0.8846  0.8378  0.2162  1
  O  O135  1  0.8904  0.4027  0.9831  1
  O  O136  1  0.8921  0.3879  0.7751  1
  O  O137  1  0.8968  0.9062  0.4859  1
  O  O138  1  0.8978  0.8923  0.9965  1
  O  O139  1  0.9022  0.3948  0.4816  1
  O  O140  1  0.9521  0.7731  0.6276  1
  O  O141  1  0.9607  0.2485  0.6293  1
  O  O142  1  0.9758  0.2513  0.1206  1
  O  O143  1  0.9885  0.7346  0.8617  1
]