tmp.cif

# generated using pymatgen
data_Si39C31N30
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.00000000
_cell_length_b   12.00000000
_cell_length_c   12.00000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si39C31N30
_chemical_formula_sum   'Si39 C31 N30'
_cell_volume   1728.00000000
_cell_formula_units_Z   1
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
  C  C0  1  0.50000000  0.50000000  0.50000000  1
  C  C1  1  0.52731173  0.55318628  0.38644502  1
  C  C2  1  0.40230109  0.41743303  0.51034711  1
  C  C3  1  0.57038718  0.52938069  0.60320787  1
  C  C4  1  0.43298938  0.57905261  0.30335668  1
  C  C5  1  0.64894580  0.58050624  0.35597838  1
  C  C6  1  0.40045135  0.31092002  0.43878593  1
  C  C7  1  0.34627080  0.19984365  0.50966830  1
  Si  Si8  1  0.50298023  0.57081636  0.73064173  1
  C  C9  1  0.69844475  0.52331076  0.59738903  1
  C  C10  1  0.46060163  0.60283054  0.18030540  1
  C  C11  1  0.31105478  0.58114100  0.34331962  1
  C  C12  1  0.68442440  0.58659694  0.23279715  1
  C  C13  1  0.73510127  0.60173553  0.44869298  1
  C  C14  1  0.32691331  0.30545129  0.33375406  1
  C  C15  1  0.47213969  0.20987576  0.47225660  1
  C  C16  1  0.19315195  0.48249532  0.54818713  1
  C  C17  1  0.69946209  0.39141831  0.64999459  1
  N  N18  1  0.35973778  0.58525902  0.70739585  1
  N  N19  1  0.35406338  0.13284102  0.33600036  1
  N  N20  1  0.14056308  0.41014264  0.33405652  1
  C  C21  1  0.65237644  0.49270254  0.71319184  1
  C  C22  1  0.76935327  0.57070263  0.69328187  1
  C  C23  1  0.58667276  0.36701513  0.70614177  1
  C  C24  1  0.49045245  0.11623987  0.55831340  1
  C  C25  1  0.24480125  0.47165488  0.35294789  1
  C  C26  1  0.25537374  0.69271550  0.37365437  1
  C  C27  1  0.23803611  0.17981763  0.44368609  1
  C  C28  1  0.67317892  0.69689290  0.16816136  1
  C  C29  1  0.17935129  0.47629255  0.67566051  1
  C  C30  1  0.24334402  0.20920049  0.31887449  1
  C  C31  1  0.33509606  0.31741726  0.56468459  1
  C  C32  1  0.41493633  0.10193563  0.43293552  1
  C  C33  1  0.30395155  0.46177188  0.70274131  1
  C  C34  1  0.70568388  0.39567645  0.77810621  1
  Si  Si35  1  0.12839664  0.73917950  0.47438877  1
  N  N36  1  0.10814472  0.34460023  0.19026056  1
  Si  Si37  1  0.92078155  0.67846049  0.20753063  1
  N  N38  1  0.31014550  0.09892516  0.16262148  1
  Si  Si39  1  0.70888517  0.16602440  0.48800712  1
  N  N40  1  0.16599616  0.65801414  0.58956613  1
  N  N41  1  -0.01626570  0.28361115  0.33172073  1
  N  N42  1  0.79783267  0.17745740  0.28776488  1
  Si  Si43  1  1.06646153  0.20537140  0.72400669  1
  Si  Si44  1  0.05211769  -0.00078097  0.48571563  1
  Si  Si45  1  0.15534691  0.34567954  0.05228176  1
  Si  Si46  1  0.36172097  0.76214668  0.64420229  1
  Si  Si47  1  0.38805187  0.14827511  0.04964944  1
  Si  Si48  1  0.86447726  0.04775488  0.28954529  1
  Si  Si49  1  0.25053710  0.04698890  0.28516464  1
  N  N50  1  0.66824145  0.80320451  0.22882199  1
  N  N51  1  0.31896138  0.71487921  0.12984403  1
  N  N52  1  0.18263452  0.19657736  0.21322760  1
  Si  Si53  1  0.59858237  0.86466833  0.49068473  1
  Si  Si54  1  0.77961927  0.68927241  0.06274609  1
  N  N55  1  0.80901050  0.59329121  0.16853432  1
  N  N56  1  0.39396765  0.71043374  0.27536029  1
  N  N57  1  0.22970319  0.30057004  0.46254457  1
  Si  Si58  1  0.82179609  0.51318879  0.28972656  1
  Si  Si59  1  0.40382958  0.93284946  0.21823293  1
  Si  Si60  1  0.56001826  0.76393015  0.70919467  1
  N  N61  1  0.43146447  1.02298371  0.33547835  1
  N  N62  1  0.80524379  0.27374283  0.50747801  1
  N  N63  1  0.76947417  0.06055595  0.40755378  1
  Si  Si64  1  0.39306933  0.73021791  0.41984272  1
  N  N65  1  0.72397466  -0.00979884  0.30329896  1
  N  N66  1  0.71099435  0.56008800  0.81520154  1
  N  N67  1  0.98595561  0.07095084  0.36682619  1
  Si  Si68  1  0.58051903  0.72625826  0.31629438  1
  Si  Si69  1  0.82633257  -0.05705400  0.47237957  1
  Si  Si70  1  0.90969130  0.26078086  0.60842386  1
  Si  Si71  1  0.57463259  0.98902516  0.32333806  1
  Si  Si72  1  0.07343427  0.33097591  0.43649574  1
  N  N73  1  0.16440704  0.56024266  0.76361124  1
  N  N74  1  0.09432503  0.41063166  0.55685336  1
  N  N75  1  1.06274940  0.24158030  0.58278866  1
  N  N76  1  0.94915993  0.14169338  0.53407318  1
  N  N77  1  -0.15444460  0.48520048  0.64982165  1
  N  N78  1  0.53064288  0.85546013  0.36197289  1
  N  N79  1  0.12206738  0.48340466  0.20738737  1
  Si  Si80  1  0.78947292  0.85967518  0.28697141  1
  N  N81  1  0.93464879  0.32745242  0.48114653  1
  Si  Si82  1  0.18982263  0.12711842  0.08519960  1
  N  N83  1  0.27434578  0.71614993  0.53688389  1
  N  N84  1  0.68299275  0.79242690  0.39622072  1
  Si  Si85  1  0.00701148  0.41411986  0.26421296  1
  Si  Si86  1  0.82987372  0.47815993  0.79463829  1
  Si  Si87  1  0.27428801  0.64427980  0.80977868  1
  Si  Si88  1  0.18984478  0.31032700  0.60248551  1
  Si  Si89  1  0.76449332  0.31895383  0.29936735  1
  Si  Si90  1  0.87139302  0.06301284  0.62909512  1
  Si  Si91  1  1.05209608  -0.03034163  0.28538486  1
  Si  Si92  1  0.24261348  0.37976936  0.23440451  1
  Si  Si93  1  0.45737983  1.13430754  0.24490929  1
  Si  Si94  1  -0.08170395  0.61034654  0.63208462  1
  Si  Si95  1  0.82203087  0.18204695  0.14402634  1
  Si  Si96  1  0.07243884  0.17092722  0.30524043  1
  Si  Si97  1  0.89369333  0.20431167  0.41461585  1
  Si  Si98  1  0.28742298  0.58010083  0.58773800  1
  Si  Si99  1  0.09153927  0.67625636  0.71362560  1