data_[Ca18Sn18S54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.7262]
_cell_length_b [13.5944]
_cell_length_c [16.4104]
_cell_angle_alpha [97.2050]
_cell_angle_beta [92.2179]
_cell_angle_gamma [105.6628]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca18 Sn18 S54]'
_cell_volume [2491.7492]
_cell_formula_units_Z [18]
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  0.1023  0.9419  0.6779  1
  Ca  Ca1  1  0.1028  0.8716  0.4144  1
  Ca  Ca2  1  0.1063  0.3724  0.4457  1
  Ca  Ca3  1  0.1854  0.0511  0.9444  1
  Ca  Ca4  1  0.1930  0.5492  0.2437  1
  Ca  Ca5  1  0.2844  0.1121  0.2469  1
  Ca  Ca6  1  0.3672  0.3805  0.0628  1
  Ca  Ca7  1  0.4344  0.8245  0.0613  1
  Ca  Ca8  1  0.4750  0.9215  0.3579  1
  Ca  Ca9  1  0.5264  0.0465  0.6220  1
  Ca  Ca10  1  0.5309  0.1207  0.9594  1
  Ca  Ca11  1  0.6114  0.6108  0.9592  1
  Ca  Ca12  1  0.7264  0.8938  0.7515  1
  Ca  Ca13  1  0.7387  0.4399  0.7343  1
  Ca  Ca14  1  0.8050  0.9344  0.0594  1
  Ca  Ca15  1  0.9119  0.1192  0.3368  1
  Ca  Ca16  1  0.9273  0.6489  0.5727  1
  Ca  Ca17  1  0.9702  0.1867  0.6164  1
  Sn  Sn18  1  0.0590  0.8235  0.1762  1
  Sn  Sn19  1  0.0944  0.4897  0.7332  1
  Sn  Sn20  1  0.1829  0.5043  0.9229  1
  Sn  Sn21  1  0.2639  0.7941  0.8340  1
  Sn  Sn22  1  0.2915  0.2057  0.4559  1
  Sn  Sn23  1  0.3510  0.6970  0.5310  1
  Sn  Sn24  1  0.4181  0.2472  0.7680  1
  Sn  Sn25  1  0.4649  0.4634  0.5955  1
  Sn  Sn26  1  0.5048  0.4948  0.3785  1
  Sn  Sn27  1  0.6230  0.6122  0.1911  1
  Sn  Sn28  1  0.6919  0.1636  0.1684  1
  Sn  Sn29  1  0.7628  0.8771  0.5324  1
  Sn  Sn30  1  0.7687  0.3799  0.4468  1
  Sn  Sn31  1  0.8182  0.5871  0.3153  1
  Sn  Sn32  1  0.8445  0.4958  0.0617  1
  Sn  Sn33  1  0.9225  0.1838  0.8384  1
  Sn  Sn34  1  0.9555  0.7048  0.8879  1
  Sn  Sn35  1  0.9759  0.2881  0.1050  1
  S  S36  1  0.0056  0.6608  0.2305  1
  S  S37  1  0.0595  0.9663  0.2765  1
  S  S38  1  0.0606  0.1196  0.7595  1
  S  S39  1  0.0697  0.0344  0.5358  1
  S  S40  1  0.0825  0.5230  0.5655  1
  S  S41  1  0.0828  0.8711  0.8302  1
  S  S42  1  0.1388  0.4363  0.0658  1
  S  S43  1  0.1478  0.6846  0.9507  1
  S  S44  1  0.1542  0.2178  0.3437  1
  S  S45  1  0.2046  0.7965  0.5529  1
  S  S46  1  0.2321  0.3044  0.5721  1
  S  S47  1  0.2385  0.1796  0.0980  1
  S  S48  1  0.2547  0.9060  0.1230  1
  S  S49  1  0.2753  0.7549  0.3538  1
  S  S50  1  0.3091  0.5395  0.4235  1
  S  S51  1  0.3215  0.0937  0.6724  1
  S  S52  1  0.3296  0.0379  0.4336  1
  S  S53  1  0.3558  0.9389  0.9466  1
  S  S54  1  0.3709  0.2314  0.9092  1
  S  S55  1  0.3725  0.7365  0.2535  1
  S  S56  1  0.3801  0.5834  0.9942  1
  S  S57  1  0.4049  0.9653  0.2035  1
  S  S58  1  0.4200  0.4985  0.2258  1
  S  S59  1  0.4255  0.2055  0.1175  1
  S  S60  1  0.4385  0.6509  0.6502  1
  S  S61  1  0.4693  0.3004  0.3921  1
  S  S62  1  0.4776  0.4331  0.7526  1
  S  S63  1  0.5355  0.8448  0.5030  1
  S  S64  1  0.5627  0.0017  0.8016  1
  S  S65  1  0.6160  0.0090  0.0608  1
  S  S66  1  0.6175  0.4725  0.0737  1
  S  S67  1  0.6251  0.7344  0.8363  1
  S  S68  1  0.6256  0.2318  0.7548  1
  S  S69  1  0.6288  0.2562  0.6319  1
  S  S70  1  0.6329  0.7545  0.1049  1
  S  S71  1  0.6602  0.0876  0.3184  1
  S  S72  1  0.7060  0.9501  0.3086  1
  S  S73  1  0.7210  0.4933  0.5736  1
  S  S74  1  0.7238  0.0586  0.8705  1
  S  S75  1  0.7560  0.0317  0.6307  1
  S  S76  1  0.7858  0.2943  0.0338  1
  S  S77  1  0.7936  0.8098  0.8913  1
  S  S78  1  0.8040  0.5378  0.9098  1
  S  S79  1  0.8501  0.7308  0.4322  1
  S  S80  1  0.8631  0.8168  0.6427  1
  S  S81  1  0.8858  0.2507  0.4782  1
  S  S82  1  0.8979  0.1208  0.1662  1
  S  S83  1  0.9209  0.3268  0.7539  1
  S  S84  1  0.9230  0.9804  0.4518  1
  S  S85  1  0.9574  0.6095  0.7427  1
  S  S86  1  0.9789  0.8360  0.0402  1
  S  S87  1  0.9867  0.5203  0.4500  1
  S  S88  1  0.9927  0.3839  0.2462  1
  S  S89  1  0.9989  0.1576  0.9752  1
]