data_[Sr16Ca16Mn32O80]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0362]
_cell_length_b [11.1790]
_cell_length_c [17.5631]
_cell_angle_alpha [71.4445]
_cell_angle_beta [71.8041]
_cell_angle_gamma [89.9866]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCaMn2O5]
_chemical_formula_sum '[Sr16 Ca16 Mn32 O80]'
_cell_volume [1939.6182]
_cell_formula_units_Z [16]
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
[
  Sr  Sr0  1  0.0504  0.8017  0.3905  1
  Sr  Sr1  1  0.0513  0.3008  0.3896  1
  Sr  Sr2  1  0.1905  0.4389  0.6135  1
  Sr  Sr3  1  0.1918  0.9410  0.1060  1
  Sr  Sr4  1  0.3024  0.5597  0.3892  1
  Sr  Sr5  1  0.4389  0.1966  0.6137  1
  Sr  Sr6  1  0.4408  0.2017  0.1080  1
  Sr  Sr7  1  0.5493  0.2993  0.3898  1
  Sr  Sr8  1  0.5494  0.8024  0.3903  1
  Sr  Sr9  1  0.6881  0.9374  0.6141  1
  Sr  Sr10  1  0.6899  0.4394  0.6136  1
  Sr  Sr11  1  0.6934  0.4428  0.1056  1
  Sr  Sr12  1  0.8003  0.5588  0.3890  1
  Sr  Sr13  1  0.8006  0.0564  0.3918  1
  Sr  Sr14  1  0.9404  0.1975  0.6136  1
  Sr  Sr15  1  0.9430  0.2020  0.1065  1
  Ca  Ca16  1  0.0488  0.7922  0.8949  1
  Ca  Ca17  1  0.0508  0.2910  0.8950  1
  Ca  Ca18  1  0.1901  0.9360  0.6082  1
  Ca  Ca19  1  0.1963  0.4403  0.1000  1
  Ca  Ca20  1  0.2967  0.0587  0.3964  1
  Ca  Ca21  1  0.2995  0.5630  0.8935  1
  Ca  Ca22  1  0.3000  0.0635  0.8959  1
  Ca  Ca23  1  0.4416  0.7049  0.6079  1
  Ca  Ca24  1  0.4465  0.7087  0.1018  1
  Ca  Ca25  1  0.5478  0.7913  0.8968  1
  Ca  Ca26  1  0.5499  0.2907  0.8966  1
  Ca  Ca27  1  0.6948  0.9387  0.1006  1
  Ca  Ca28  1  0.7993  0.0633  0.8954  1
  Ca  Ca29  1  0.8007  0.5641  0.8937  1
  Ca  Ca30  1  0.9435  0.7043  0.6079  1
  Ca  Ca31  1  0.9456  0.7096  0.1004  1
  Mn  Mn32  1  0.1384  0.0854  0.7564  1
  Mn  Mn33  1  0.1393  0.5987  0.7548  1
  Mn  Mn34  1  0.1426  0.0999  0.2485  1
  Mn  Mn35  1  0.1458  0.5964  0.2412  1
  Mn  Mn36  1  0.2435  0.7495  0.9981  1
  Mn  Mn37  1  0.2441  0.7493  0.5032  1
  Mn  Mn38  1  0.2451  0.2478  0.5017  1
  Mn  Mn39  1  0.2465  0.2541  0.9953  1
  Mn  Mn40  1  0.3825  0.8961  0.7581  1
  Mn  Mn41  1  0.3876  0.4076  0.2440  1
  Mn  Mn42  1  0.3898  0.4094  0.7554  1
  Mn  Mn43  1  0.3932  0.9049  0.2465  1
  Mn  Mn44  1  0.4925  0.9977  0.5030  1
  Mn  Mn45  1  0.4949  0.5024  0.9969  1
  Mn  Mn46  1  0.4950  0.0008  0.9972  1
  Mn  Mn47  1  0.4954  0.5000  0.5023  1
  Mn  Mn48  1  0.6370  0.0934  0.2446  1
  Mn  Mn49  1  0.6379  0.0858  0.7585  1
  Mn  Mn50  1  0.6394  0.5919  0.7567  1
  Mn  Mn51  1  0.6413  0.6038  0.2436  1
  Mn  Mn52  1  0.7437  0.7472  0.5036  1
  Mn  Mn53  1  0.7448  0.7523  0.9968  1
  Mn  Mn54  1  0.7454  0.2490  0.5018  1
  Mn  Mn55  1  0.7458  0.2522  0.9961  1
  Mn  Mn56  1  0.8861  0.9030  0.2458  1
  Mn  Mn57  1  0.8902  0.4081  0.7563  1
  Mn  Mn58  1  0.8929  0.8979  0.7557  1
  Mn  Mn59  1  0.8989  0.4147  0.2404  1
  Mn  Mn60  1  0.9942  0.0005  0.9963  1
  Mn  Mn61  1  0.9951  0.9986  0.5026  1
  Mn  Mn62  1  0.9954  0.4993  0.5028  1
  Mn  Mn63  1  0.9965  0.5029  0.9962  1
  O  O64  1  0.0468  0.0898  0.8667  1
  O  O65  1  0.0558  0.5967  0.8689  1
  O  O66  1  0.0602  0.0780  0.3654  1
  O  O67  1  0.0613  0.9423  0.2460  1
  O  O68  1  0.0639  0.4280  0.7617  1
  O  O69  1  0.0676  0.5802  0.3571  1
  O  O70  1  0.0722  0.9178  0.7537  1
  O  O71  1  0.0794  0.4303  0.2377  1
  O  O72  1  0.1145  0.6180  0.0105  1
  O  O73  1  0.1164  0.6240  0.5081  1
  O  O74  1  0.1181  0.1223  0.0027  1
  O  O75  1  0.1200  0.1159  0.5089  1
  O  O76  1  0.1239  0.3766  0.4977  1
  O  O77  1  0.1252  0.8792  0.4965  1
  O  O78  1  0.1258  0.8823  0.9845  1
  O  O79  1  0.1293  0.3862  0.9849  1
  O  O80  1  0.1693  0.6990  0.6392  1
  O  O81  1  0.1695  0.7071  0.1280  1
  O  O82  1  0.1762  0.1891  0.6426  1
  O  O83  1  0.1818  0.2094  0.1302  1
  O  O84  1  0.2980  0.7831  0.8709  1
  O  O85  1  0.2991  0.2938  0.8651  1
  O  O86  1  0.3101  0.3006  0.3608  1
  O  O87  1  0.3108  0.0620  0.7628  1
  O  O88  1  0.3179  0.0660  0.2555  1
  O  O89  1  0.3185  0.8032  0.3624  1
  O  O90  1  0.3218  0.5770  0.7522  1
  O  O91  1  0.3231  0.5822  0.2383  1
  O  O92  1  0.3638  0.6212  0.0099  1
  O  O93  1  0.3651  0.1180  0.5071  1
  O  O94  1  0.3683  0.6240  0.5109  1
  O  O95  1  0.3685  0.8770  0.4997  1
  O  O96  1  0.3690  0.1259  0.0025  1
  O  O97  1  0.3736  0.3756  0.4973  1
  O  O98  1  0.3773  0.8782  0.9860  1
  O  O99  1  0.3779  0.3847  0.9829  1
  O  O100  1  0.4199  0.9138  0.6420  1
  O  O101  1  0.4210  0.9135  0.1299  1
  O  O102  1  0.4246  0.4154  0.1267  1
  O  O103  1  0.4269  0.4175  0.6420  1
  O  O104  1  0.5515  0.0925  0.8685  1
  O  O105  1  0.5536  0.0747  0.3603  1
  O  O106  1  0.5538  0.5964  0.8682  1
  O  O107  1  0.5582  0.9226  0.7625  1
  O  O108  1  0.5627  0.4413  0.2465  1
  O  O109  1  0.5643  0.4242  0.7631  1
  O  O110  1  0.5668  0.5833  0.3617  1
  O  O111  1  0.5749  0.9278  0.2377  1
  O  O112  1  0.6137  0.6242  0.0064  1
  O  O113  1  0.6163  0.6224  0.5083  1
  O  O114  1  0.6183  0.1174  0.0070  1
  O  O115  1  0.6187  0.8735  0.5007  1
  O  O116  1  0.6188  0.1212  0.5040  1
  O  O117  1  0.6231  0.3760  0.4987  1
  O  O118  1  0.6270  0.8838  0.9851  1
  O  O119  1  0.6284  0.3860  0.9839  1
  O  O120  1  0.6673  0.6870  0.6424  1
  O  O121  1  0.6701  0.7126  0.1267  1
  O  O122  1  0.6751  0.1837  0.6436  1
  O  O123  1  0.6764  0.2064  0.1297  1
  O  O124  1  0.7994  0.2910  0.8664  1
  O  O125  1  0.8061  0.7866  0.8684  1
  O  O126  1  0.8093  0.0667  0.2478  1
  O  O127  1  0.8124  0.8062  0.3636  1
  O  O128  1  0.8138  0.0586  0.7617  1
  O  O129  1  0.8184  0.3153  0.3558  1
  O  O130  1  0.8203  0.5778  0.7533  1
  O  O131  1  0.8263  0.5788  0.2367  1
  O  O132  1  0.8651  0.1210  0.0055  1
  O  O133  1  0.8685  0.6264  0.0069  1
  O  O134  1  0.8692  0.1222  0.5061  1
  O  O135  1  0.8696  0.6232  0.5087  1
  O  O136  1  0.8722  0.8713  0.5023  1
  O  O137  1  0.8728  0.3758  0.4988  1
  O  O138  1  0.8754  0.8803  0.9861  1
  O  O139  1  0.8802  0.3832  0.9821  1
  O  O140  1  0.9226  0.9106  0.1281  1
  O  O141  1  0.9267  0.9133  0.6407  1
  O  O142  1  0.9275  0.4153  0.1269  1
  O  O143  1  0.9277  0.4174  0.6428  1
]