data_[La28Sm4Mn32O80]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sm  1.1700  1.8500  1.2290
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5189]
_cell_length_b [11.8684]
_cell_length_c [17.7363]
_cell_angle_alpha [109.5071]
_cell_angle_beta [108.8780]
_cell_angle_gamma [90.0052]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmMn8O20]
_chemical_formula_sum '[La28 Sm4 Mn32 O80]'
_cell_volume [2146.6664]
_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
[
  La  La0  1  0.0450  0.7965  0.1113  1
  La  La1  1  0.0465  0.2980  0.1108  1
  La  La2  1  0.0475  0.7969  0.6116  1
  La  La3  1  0.0476  0.2978  0.6136  1
  La  La4  1  0.1830  0.9356  0.8873  1
  La  La5  1  0.1857  0.4355  0.3882  1
  La  La6  1  0.1858  0.9352  0.3885  1
  La  La7  1  0.2962  0.5641  0.1104  1
  La  La8  1  0.2973  0.0650  0.6119  1
  La  La9  1  0.2974  0.5645  0.6119  1
  La  La10  1  0.2978  0.0633  0.1113  1
  La  La11  1  0.4329  0.2024  0.8876  1
  La  La12  1  0.4356  0.7025  0.3884  1
  La  La13  1  0.4359  0.2034  0.3888  1
  La  La14  1  0.4359  0.7041  0.8887  1
  La  La15  1  0.5467  0.2979  0.1112  1
  La  La16  1  0.5475  0.7984  0.6135  1
  La  La17  1  0.5476  0.2970  0.6125  1
  La  La18  1  0.5498  0.7958  0.1114  1
  La  La19  1  0.6860  0.4353  0.3885  1
  La  La20  1  0.6866  0.9360  0.3891  1
  La  La21  1  0.6868  0.4352  0.8889  1
  La  La22  1  0.7964  0.0638  0.1113  1
  La  La23  1  0.7977  0.0651  0.6134  1
  La  La24  1  0.7978  0.5660  0.6122  1
  La  La25  1  0.9344  0.7016  0.3866  1
  La  La26  1  0.9344  0.7030  0.8884  1
  La  La27  1  0.9365  0.2040  0.3889  1
  Sm  Sm28  1  0.1820  0.4339  0.8893  1
  Sm  Sm29  1  0.6848  0.9349  0.8896  1
  Sm  Sm30  1  0.7940  0.5652  0.1097  1
  Sm  Sm31  1  0.9350  0.2038  0.8883  1
  Mn  Mn32  1  0.0011  0.0002  0.5005  1
  Mn  Mn33  1  0.0012  0.5002  0.5003  1
  Mn  Mn34  1  0.1039  0.5997  0.2480  1
  Mn  Mn35  1  0.1059  0.1022  0.7519  1
  Mn  Mn36  1  0.1070  0.0993  0.2491  1
  Mn  Mn37  1  0.1081  0.5989  0.7521  1
  Mn  Mn38  1  0.2491  0.2493  0.9990  1
  Mn  Mn39  1  0.2504  0.7482  0.9986  1
  Mn  Mn40  1  0.2508  0.7500  0.4999  1
  Mn  Mn41  1  0.2512  0.2502  0.5006  1
  Mn  Mn42  1  0.3561  0.4010  0.7525  1
  Mn  Mn43  1  0.3568  0.4006  0.2494  1
  Mn  Mn44  1  0.3572  0.8991  0.2492  1
  Mn  Mn45  1  0.3592  0.9011  0.7510  1
  Mn  Mn46  1  0.4998  0.4986  0.9986  1
  Mn  Mn47  1  0.5007  0.9999  0.9991  1
  Mn  Mn48  1  0.5015  0.5004  0.5005  1
  Mn  Mn49  1  0.5015  0.9999  0.5005  1
  Mn  Mn50  1  0.6072  0.0992  0.2496  1
  Mn  Mn51  1  0.6075  0.6009  0.7510  1
  Mn  Mn52  1  0.6083  0.5994  0.2493  1
  Mn  Mn53  1  0.6103  0.1004  0.7533  1
  Mn  Mn54  1  0.7503  0.7503  0.9993  1
  Mn  Mn55  1  0.7512  0.7506  0.5007  1
  Mn  Mn56  1  0.7512  0.2491  0.9988  1
  Mn  Mn57  1  0.7515  0.2503  0.5005  1
  Mn  Mn58  1  0.8555  0.9028  0.7529  1
  Mn  Mn59  1  0.8560  0.4005  0.2475  1
  Mn  Mn60  1  0.8573  0.8990  0.2495  1
  Mn  Mn61  1  0.8595  0.3998  0.7515  1
  Mn  Mn62  1  0.9994  0.0010  0.9985  1
  Mn  Mn63  1  0.9999  0.4991  0.9993  1
  O  O64  1  0.1022  0.1187  0.9683  1
  O  O65  1  0.1037  0.1228  0.6420  1
  O  O66  1  0.1058  0.1223  0.1399  1
  O  O67  1  0.1064  0.6219  0.6427  1
  O  O68  1  0.1085  0.6132  0.9702  1
  O  O69  1  0.1092  0.6169  0.4735  1
  O  O70  1  0.1101  0.6233  0.1409  1
  O  O71  1  0.1101  0.1161  0.4736  1
  O  O72  1  0.1339  0.3821  0.0243  1
  O  O73  1  0.1351  0.8825  0.0265  1
  O  O74  1  0.1354  0.3828  0.5262  1
  O  O75  1  0.1367  0.8839  0.5277  1
  O  O76  1  0.1732  0.4317  0.7557  1
  O  O77  1  0.1734  0.4335  0.2494  1
  O  O78  1  0.1741  0.9319  0.2494  1
  O  O79  1  0.1754  0.9348  0.7499  1
  O  O80  1  0.2120  0.7301  0.3578  1
  O  O81  1  0.2146  0.2308  0.3582  1
  O  O82  1  0.2178  0.7332  0.8579  1
  O  O83  1  0.2183  0.2346  0.8582  1
  O  O84  1  0.3536  0.5997  0.9689  1
  O  O85  1  0.3543  0.2701  0.6427  1
  O  O86  1  0.3546  0.2683  0.1406  1
  O  O87  1  0.3563  0.7688  0.6418  1
  O  O88  1  0.3577  0.1057  0.9733  1
  O  O89  1  0.3595  0.6068  0.4735  1
  O  O90  1  0.3596  0.7678  0.1408  1
  O  O91  1  0.3607  0.1078  0.4751  1
  O  O92  1  0.3854  0.3926  0.0262  1
  O  O93  1  0.3859  0.8927  0.5262  1
  O  O94  1  0.3863  0.3932  0.5269  1
  O  O95  1  0.3865  0.8916  0.0259  1
  O  O96  1  0.4239  0.5668  0.7505  1
  O  O97  1  0.4241  0.0671  0.2498  1
  O  O98  1  0.4254  0.0680  0.7500  1
  O  O99  1  0.4255  0.5673  0.2496  1
  O  O100  1  0.4642  0.3774  0.3583  1
  O  O101  1  0.4646  0.8774  0.3587  1
  O  O102  1  0.4715  0.3755  0.8582  1
  O  O103  1  0.4726  0.8771  0.8577  1
  O  O104  1  0.6052  0.1228  0.1406  1
  O  O105  1  0.6058  0.6232  0.6417  1
  O  O106  1  0.6073  0.1224  0.6433  1
  O  O107  1  0.6090  0.6185  0.9754  1
  O  O108  1  0.6097  0.6165  0.4732  1
  O  O109  1  0.6098  0.1140  0.9707  1
  O  O110  1  0.6104  0.1168  0.4746  1
  O  O111  1  0.6142  0.6220  0.1419  1
  O  O112  1  0.6358  0.8837  0.0266  1
  O  O113  1  0.6360  0.3832  0.5272  1
  O  O114  1  0.6366  0.8839  0.5278  1
  O  O115  1  0.6385  0.3851  0.0282  1
  O  O116  1  0.6727  0.9319  0.7554  1
  O  O117  1  0.6740  0.4319  0.2500  1
  O  O118  1  0.6746  0.9322  0.2498  1
  O  O119  1  0.6762  0.4338  0.7504  1
  O  O120  1  0.7144  0.2309  0.3584  1
  O  O121  1  0.7151  0.7336  0.8594  1
  O  O122  1  0.7156  0.7311  0.3586  1
  O  O123  1  0.7252  0.2337  0.8577  1
  O  O124  1  0.8547  0.1028  0.9661  1
  O  O125  1  0.8551  0.7720  0.6433  1
  O  O126  1  0.8560  0.7666  0.1407  1
  O  O127  1  0.8568  0.2663  0.1402  1
  O  O128  1  0.8569  0.2685  0.6419  1
  O  O129  1  0.8591  0.6071  0.9748  1
  O  O130  1  0.8599  0.1071  0.4730  1
  O  O131  1  0.8606  0.6084  0.4752  1
  O  O132  1  0.8834  0.8950  0.0250  1
  O  O133  1  0.8850  0.3979  0.0302  1
  O  O134  1  0.8860  0.8940  0.5273  1
  O  O135  1  0.8860  0.3934  0.5267  1
  O  O136  1  0.9176  0.5678  0.2439  1
  O  O137  1  0.9233  0.0722  0.7554  1
  O  O138  1  0.9241  0.5672  0.7501  1
  O  O139  1  0.9247  0.0667  0.2502  1
  O  O140  1  0.9638  0.3789  0.3573  1
  O  O141  1  0.9646  0.8768  0.3588  1
  O  O142  1  0.9682  0.8745  0.8578  1
  O  O143  1  0.9709  0.3742  0.8584  1
]