data_[K36Ta8V4S48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.3358]
_cell_length_b [14.4236]
_cell_length_c [21.8289]
_cell_angle_alpha [78.9206]
_cell_angle_beta [89.9901]
_cell_angle_gamma [89.9931]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K9Ta2VS12]
_chemical_formula_sum '[K36 Ta8 V4 S48]'
_cell_volume [2884.6036]
_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
[
  K  K0  1  0.0552  0.2674  0.7217  1
  K  K1  1  0.0552  0.9341  0.3883  1
  K  K2  1  0.0553  0.8731  0.9188  1
  K  K3  1  0.0553  0.5398  0.5855  1
  K  K4  1  0.0558  0.2069  0.2514  1
  K  K5  1  0.0558  0.5996  0.0551  1
  K  K6  1  0.1360  0.8059  0.5560  1
  K  K7  1  0.1363  0.1399  0.8899  1
  K  K8  1  0.1366  0.4722  0.2221  1
  K  K9  1  0.3628  0.6391  0.8890  1
  K  K10  1  0.3628  0.9724  0.2224  1
  K  K11  1  0.3629  0.3057  0.5558  1
  K  K12  1  0.4452  0.3712  0.9196  1
  K  K13  1  0.4452  0.1024  0.0540  1
  K  K14  1  0.4462  0.7048  0.2521  1
  K  K15  1  0.4462  0.0382  0.5855  1
  K  K16  1  0.4462  0.4346  0.3873  1
  K  K17  1  0.4462  0.7679  0.7206  1
  K  K18  1  0.5558  0.2336  0.2783  1
  K  K19  1  0.5558  0.6265  0.0818  1
  K  K20  1  0.5561  0.5668  0.6118  1
  K  K21  1  0.5562  0.2934  0.7486  1
  K  K22  1  0.5562  0.9003  0.9451  1
  K  K23  1  0.5562  0.9601  0.4152  1
  K  K24  1  0.6368  0.3607  0.1107  1
  K  K25  1  0.6378  0.6943  0.4442  1
  K  K26  1  0.6378  0.0275  0.7776  1
  K  K27  1  0.8627  0.8611  0.1109  1
  K  K28  1  0.8627  0.5275  0.7777  1
  K  K29  1  0.8628  0.1943  0.4443  1
  K  K30  1  0.9433  0.4610  0.4137  1
  K  K31  1  0.9433  0.7942  0.7470  1
  K  K32  1  0.9433  0.0646  0.6119  1
  K  K33  1  0.9434  0.7312  0.2785  1
  K  K34  1  0.9451  0.1288  0.0804  1
  K  K35  1  0.9451  0.3976  0.9460  1
  Ta  Ta36  1  0.2157  0.9955  0.7455  1
  Ta  Ta37  1  0.2157  0.6622  0.4122  1
  Ta  Ta38  1  0.2841  0.1621  0.4120  1
  Ta  Ta39  1  0.2841  0.4954  0.7455  1
  Ta  Ta40  1  0.2841  0.8287  0.0788  1
  Ta  Ta41  1  0.7843  0.6712  0.9213  1
  Ta  Ta42  1  0.7843  0.0047  0.2546  1
  Ta  Ta43  1  0.7844  0.3379  0.5879  1
  V  V44  1  0.2150  0.3286  0.0786  1
  V  V45  1  0.7148  0.8381  0.5881  1
  V  V46  1  0.7150  0.5047  0.2547  1
  V  V47  1  0.7150  0.1714  0.9214  1
  S  S48  1  0.0023  0.3597  0.1097  1
  S  S49  1  0.0083  0.6387  0.8887  1
  S  S50  1  0.0083  0.9720  0.2220  1
  S  S51  1  0.0085  0.3054  0.5553  1
  S  S52  1  0.1653  0.6333  0.7097  1
  S  S53  1  0.1653  0.7352  0.1588  1
  S  S54  1  0.1653  0.3000  0.3764  1
  S  S55  1  0.1653  0.4017  0.8255  1
  S  S56  1  0.1653  0.0685  0.4920  1
  S  S57  1  0.1654  0.9666  0.0429  1
  S  S58  1  0.1940  0.9151  0.6651  1
  S  S59  1  0.1940  0.5818  0.3318  1
  S  S60  1  0.1952  0.2523  0.0023  1
  S  S61  1  0.3064  0.4151  0.6651  1
  S  S62  1  0.3065  0.0820  0.3316  1
  S  S63  1  0.3065  0.7482  0.9985  1
  S  S64  1  0.3282  0.2408  0.1546  1
  S  S65  1  0.3282  0.4592  0.0454  1
  S  S66  1  0.3342  0.8001  0.3766  1
  S  S67  1  0.3342  0.5688  0.4922  1
  S  S68  1  0.3342  0.9022  0.8256  1
  S  S69  1  0.3342  0.1334  0.7100  1
  S  S70  1  0.5023  0.1403  0.8903  1
  S  S71  1  0.5025  0.8070  0.5570  1
  S  S72  1  0.5026  0.4736  0.2236  1
  S  S73  1  0.5082  0.8613  0.1113  1
  S  S74  1  0.5082  0.1946  0.4446  1
  S  S75  1  0.5082  0.5280  0.7780  1
  S  S76  1  0.6654  0.5333  0.9570  1
  S  S77  1  0.6654  0.0982  0.1746  1
  S  S78  1  0.6660  0.4313  0.5078  1
  S  S79  1  0.6660  0.2000  0.6235  1
  S  S80  1  0.6660  0.8667  0.2902  1
  S  S81  1  0.6661  0.7646  0.8412  1
  S  S82  1  0.6948  0.9144  0.6645  1
  S  S83  1  0.6949  0.5811  0.3311  1
  S  S84  1  0.6952  0.2477  0.9977  1
  S  S85  1  0.8065  0.4184  0.6683  1
  S  S86  1  0.8065  0.0851  0.3350  1
  S  S87  1  0.8065  0.7517  0.0017  1
  S  S88  1  0.8280  0.7076  0.6214  1
  S  S89  1  0.8280  0.3742  0.2880  1
  S  S90  1  0.8280  0.9260  0.5122  1
  S  S91  1  0.8280  0.5926  0.1788  1
  S  S92  1  0.8282  0.2593  0.8455  1
  S  S93  1  0.8282  0.0409  0.9547  1
  S  S94  1  0.9913  0.6947  0.4447  1
  S  S95  1  0.9914  0.0280  0.7780  1
]