data_[Li20Zn14P16S64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zn  1.6500  1.3500  0.8800
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.6381]
_cell_length_b [11.6438]
_cell_length_c [18.3908]
_cell_angle_alpha [89.9837]
_cell_angle_beta [89.9616]
_cell_angle_gamma [89.9851]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Zn7(PS4)8]
_chemical_formula_sum '[Li20 Zn14 P16 S64]'
_cell_volume [2492.1798]
_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
[
  Li  Li0  1  0.0029  0.9956  0.7528  1
  Li  Li1  1  0.0081  0.2505  0.6261  1
  Li  Li2  1  0.2492  0.7542  0.7463  1
  Li  Li3  1  0.2495  0.2468  0.0018  1
  Li  Li4  1  0.2498  0.7494  0.4995  1
  Li  Li5  1  0.2507  0.7533  0.0014  1
  Li  Li6  1  0.2509  0.5011  0.8722  1
  Li  Li7  1  0.2531  0.2493  0.4961  1
  Li  Li8  1  0.2536  0.2474  0.7495  1
  Li  Li9  1  0.4959  0.0009  0.7495  1
  Li  Li10  1  0.5000  0.5003  0.2505  1
  Li  Li11  1  0.5000  0.0000  0.2501  1
  Li  Li12  1  0.5015  0.5012  0.7471  1
  Li  Li13  1  0.7467  0.2499  0.4969  1
  Li  Li14  1  0.7496  0.2498  0.0027  1
  Li  Li15  1  0.7497  0.7505  0.4997  1
  Li  Li16  1  0.7504  0.7501  0.0024  1
  Li  Li17  1  0.9993  0.5023  0.7496  1
  Li  Li18  1  1.0000  0.5000  0.2501  1
  Li  Li19  1  1.0000  0.9999  0.2496  1
  Zn  Zn20  1  0.0021  0.9996  0.4986  1
  Zn  Zn21  1  0.0035  0.5047  0.4981  1
  Zn  Zn22  1  0.2499  0.2500  0.2500  1
  Zn  Zn23  1  0.2504  0.7500  0.2502  1
  Zn  Zn24  1  0.4961  0.4976  0.5008  1
  Zn  Zn25  1  0.4977  0.9981  0.5013  1
  Zn  Zn26  1  0.5006  0.0010  0.9988  1
  Zn  Zn27  1  0.5033  0.5003  0.0016  1
  Zn  Zn28  1  0.7480  0.2513  0.7535  1
  Zn  Zn29  1  0.7495  0.7489  0.7511  1
  Zn  Zn30  1  0.7497  0.7503  0.2500  1
  Zn  Zn31  1  0.7500  0.2498  0.2498  1
  Zn  Zn32  1  0.9969  0.4998  0.0018  1
  Zn  Zn33  1  0.9995  0.9988  0.9991  1
  P  P34  1  0.2484  0.4983  0.6244  1
  P  P35  1  0.2496  0.0014  0.6260  1
  P  P36  1  0.2500  0.9999  0.1251  1
  P  P37  1  0.2501  0.5000  0.1247  1
  P  P38  1  0.5002  0.2498  0.3745  1
  P  P39  1  0.5004  0.7538  0.8737  1
  P  P40  1  0.5004  0.7498  0.3752  1
  P  P41  1  0.5006  0.2555  0.8771  1
  P  P42  1  0.7499  0.0001  0.1252  1
  P  P43  1  0.7500  0.5001  0.1263  1
  P  P44  1  0.7503  0.4986  0.6254  1
  P  P45  1  0.7514  0.0005  0.6238  1
  P  P46  1  0.9994  0.7445  0.8769  1
  P  P47  1  0.9994  0.2502  0.3748  1
  P  P48  1  0.9996  0.2466  0.8737  1
  P  P49  1  0.9997  0.7504  0.3742  1
  S  S50  1  0.1027  0.3598  0.9351  1
  S  S51  1  0.1028  0.8581  0.9331  1
  S  S52  1  0.1032  0.3603  0.4330  1
  S  S53  1  0.1042  0.8605  0.4316  1
  S  S54  1  0.1075  0.1464  0.8160  1
  S  S55  1  0.1085  0.6449  0.8161  1
  S  S56  1  0.1106  0.1464  0.3174  1
  S  S57  1  0.1109  0.6462  0.3170  1
  S  S58  1  0.1378  0.1025  0.0677  1
  S  S59  1  0.1398  0.6033  0.0661  1
  S  S60  1  0.1400  0.6051  0.5658  1
  S  S61  1  0.1407  0.1075  0.5619  1
  S  S62  1  0.1429  0.8944  0.6800  1
  S  S63  1  0.1445  0.3907  0.6851  1
  S  S64  1  0.1462  0.3890  0.1822  1
  S  S65  1  0.1466  0.8884  0.1827  1
  S  S66  1  0.3495  0.6033  0.6844  1
  S  S67  1  0.3533  0.1113  0.1827  1
  S  S68  1  0.3537  0.6109  0.1822  1
  S  S69  1  0.3547  0.1097  0.6800  1
  S  S70  1  0.3550  0.8967  0.5637  1
  S  S71  1  0.3566  0.3925  0.5651  1
  S  S72  1  0.3604  0.3965  0.0661  1
  S  S73  1  0.3621  0.8975  0.0676  1
  S  S74  1  0.3886  0.3535  0.3171  1
  S  S75  1  0.3893  0.8533  0.3174  1
  S  S76  1  0.3912  0.8544  0.8179  1
  S  S77  1  0.3937  0.3572  0.8162  1
  S  S78  1  0.3966  0.6388  0.4326  1
  S  S79  1  0.3967  0.1423  0.9333  1
  S  S80  1  0.3976  0.1378  0.4316  1
  S  S81  1  0.3977  0.6400  0.9355  1
  S  S82  1  0.6028  0.3622  0.4316  1
  S  S83  1  0.6037  0.8614  0.4326  1
  S  S84  1  0.6046  0.8576  0.9361  1
  S  S85  1  0.6074  0.3618  0.9357  1
  S  S86  1  0.6084  0.1491  0.8184  1
  S  S87  1  0.6109  0.6460  0.8180  1
  S  S88  1  0.6115  0.6463  0.3175  1
  S  S89  1  0.6117  0.1463  0.3171  1
  S  S90  1  0.6385  0.1037  0.0681  1
  S  S91  1  0.6393  0.6047  0.0693  1
  S  S92  1  0.6402  0.1038  0.5668  1
  S  S93  1  0.6405  0.6001  0.5661  1
  S  S94  1  0.6459  0.3890  0.1833  1
  S  S95  1  0.6462  0.8889  0.1828  1
  S  S96  1  0.6471  0.3865  0.6817  1
  S  S97  1  0.6492  0.8917  0.6836  1
  S  S98  1  0.8537  0.6102  0.6819  1
  S  S99  1  0.8538  0.1112  0.1826  1
  S  S100  1  0.8542  0.6112  0.1832  1
  S  S101  1  0.8543  0.1113  0.6857  1
  S  S102  1  0.8609  0.3952  0.0694  1
  S  S103  1  0.8614  0.8964  0.0680  1
  S  S104  1  0.8619  0.3962  0.5638  1
  S  S105  1  0.8629  0.8971  0.5671  1
  S  S106  1  0.8885  0.3540  0.3174  1
  S  S107  1  0.8886  0.8543  0.3170  1
  S  S108  1  0.8897  0.3545  0.8175  1
  S  S109  1  0.8902  0.8490  0.8182  1
  S  S110  1  0.8930  0.6376  0.9356  1
  S  S111  1  0.8953  0.6393  0.4314  1
  S  S112  1  0.8955  0.1424  0.9358  1
  S  S113  1  0.8958  0.1394  0.4328  1
]