# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.10406516
_cell_length_b   12.77242416
_cell_length_c   45.48048749
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr108
_cell_volume   5399.07361099
_cell_formula_units_Z   108
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
  Zr  Zr1  1  0.233800  0.238932  0.295264  1
  Zr  Zr2  1  0.724002  0.254518  0.297930  1
  Zr  Zr3  1  0.100201  0.497280  0.329944  1
  Zr  Zr4  1  0.150884  0.907619  0.297021  1
  Zr  Zr5  1  0.780870  0.642233  0.267031  1
  Zr  Zr6  1  0.649602  0.902052  0.296269  1
  Zr  Zr7  1  0.395415  0.404199  0.296837  1
  Zr  Zr8  1  0.905320  0.404198  0.296151  1
  Zr  Zr9  1  0.478680  0.743026  0.296215  1
  Zr  Zr10  1  0.549257  0.140760  0.267578  1
  Zr  Zr11  1  0.983424  0.742416  0.296215  1
  Zr  Zr12  1  0.012761  0.141111  0.267483  1
  Zr  Zr13  1  0.023218  0.160856  0.333292  1
  Zr  Zr14  1  0.522374  0.158476  0.333279  1
  Zr  Zr15  1  0.897444  0.409266  0.366463  1
  Zr  Zr16  1  0.977295  0.754029  0.365002  1
  Zr  Zr17  1  0.606507  0.500494  0.330133  1
  Zr  Zr18  1  0.474327  0.753680  0.365244  1
  Zr  Zr19  1  0.226672  0.253568  0.365598  1
  Zr  Zr20  1  0.725468  0.253077  0.366222  1
  Zr  Zr21  1  0.273068  0.658329  0.331018  1
  Zr  Zr22  1  0.353481  0.999381  0.329036  1
  Zr  Zr23  1  0.773387  0.659798  0.332893  1
  Zr  Zr24  1  0.851300  1.001898  0.327765  1
  Zr  Zr25  1  0.850306  0.004933  0.399894  1
  Zr  Zr26  1  0.350406  0.004710  0.400130  1
  Zr  Zr27  1  0.724968  0.255645  0.435706  1
  Zr  Zr28  1  0.772607  0.660730  0.401352  1
  Zr  Zr29  1  0.398143  0.410788  0.365841  1
  Zr  Zr30  1  0.272382  0.660611  0.400992  1
  Zr  Zr31  1  0.023334  0.160067  0.401743  1
  Zr  Zr32  1  0.522109  0.160357  0.401704  1
  Zr  Zr33  1  0.100054  0.505150  0.400463  1
  Zr  Zr34  1  0.147153  0.909716  0.365634  1
  Zr  Zr35  1  0.600102  0.505551  0.400666  1
  Zr  Zr36  1  0.648767  0.909787  0.365913  1
  Zr  Zr37  1  0.647458  0.911151  0.435765  1
  Zr  Zr38  1  0.147200  0.910965  0.435614  1
  Zr  Zr39  1  0.522023  0.161425  0.470870  1
  Zr  Zr40  1  0.599426  0.506612  0.470402  1
  Zr  Zr41  1  0.224826  0.255880  0.435586  1
  Zr  Zr42  1  0.099536  0.506613  0.470352  1
  Zr  Zr43  1  0.849786  0.006092  0.470249  1
  Zr  Zr44  1  0.349636  0.006212  0.470259  1
  Zr  Zr45  1  0.897266  0.411073  0.436000  1
  Zr  Zr46  1  0.974878  0.756069  0.435275  1
  Zr  Zr47  1  0.397285  0.411240  0.435738  1
  Zr  Zr48  1  0.474601  0.756074  0.435396  1
  Zr  Zr49  1  0.474344  0.756828  0.505280  1
  Zr  Zr50  1  0.974447  0.756768  0.505306  1
  Zr  Zr51  1  0.349327  0.006905  0.540189  1
  Zr  Zr52  1  0.396829  0.411985  0.505452  1
  Zr  Zr53  1  0.022380  0.161230  0.470896  1
  Zr  Zr54  1  0.896953  0.411950  0.505541  1
  Zr  Zr55  1  0.646942  0.911849  0.505536  1
  Zr  Zr56  1  0.147008  0.911756  0.505483  1
  Zr  Zr57  1  0.724520  0.256595  0.505337  1
  Zr  Zr58  1  0.772047  0.661788  0.470745  1
  Zr  Zr59  1  0.224398  0.256755  0.505359  1
  Zr  Zr60  1  0.271929  0.661731  0.470613  1
  Zr  Zr61  1  0.271639  0.662352  0.540439  1
  Zr  Zr62  1  0.771761  0.662377  0.540492  1
  Zr  Zr63  1  0.146709  0.912364  0.575367  1
  Zr  Zr64  1  0.224205  0.257195  0.575122  1
  Zr  Zr65  1  0.849481  0.006683  0.540204  1
  Zr  Zr66  1  0.724312  0.257019  0.574967  1
  Zr  Zr67  1  0.474090  0.757413  0.575062  1
  Zr  Zr68  1  0.974207  0.757219  0.575291  1
  Zr  Zr69  1  0.521802  0.162021  0.540382  1
  Zr  Zr70  1  0.599204  0.507151  0.540022  1
  Zr  Zr71  1  0.021973  0.161953  0.540395  1
  Zr  Zr72  1  0.099226  0.507199  0.540122  1
  Zr  Zr73  1  0.099047  0.507577  0.609667  1
  Zr  Zr74  1  0.599017  0.507575  0.609312  1
  Zr  Zr75  1  0.974396  0.756813  0.645492  1
  Zr  Zr76  1  0.021542  0.162738  0.609952  1
  Zr  Zr77  1  0.646686  0.912398  0.575387  1
  Zr  Zr78  1  0.521501  0.162757  0.609944  1
  Zr  Zr79  1  0.271490  0.663097  0.610355  1
  Zr  Zr80  1  0.771194  0.663107  0.610384  1
  Zr  Zr81  1  0.349163  0.007302  0.609941  1
  Zr  Zr82  1  0.396472  0.412556  0.575155  1
  Zr  Zr83  1  0.849274  0.007098  0.609969  1
  Zr  Zr84  1  0.896747  0.412550  0.575191  1
  Zr  Zr85  1  0.897481  0.413902  0.645035  1
  Zr  Zr86  1  0.394400  0.413875  0.645013  1
  Zr  Zr87  1  0.765551  0.666746  0.681044  1
  Zr  Zr88  1  0.849654  0.006567  0.680159  1
  Zr  Zr89  1  0.473644  0.758403  0.644948  1
  Zr  Zr90  1  0.350927  0.003949  0.680143  1
  Zr  Zr91  1  0.100428  0.505064  0.679543  1
  Zr  Zr92  1  0.600622  0.504434  0.677674  1
  Zr  Zr93  1  0.145048  0.914123  0.645510  1
  Zr  Zr94  1  0.224557  0.256499  0.645083  1
  Zr  Zr95  1  0.646640  0.914129  0.645526  1
  Zr  Zr96  1  0.724565  0.256613  0.644738  1
  Zr  Zr97  1  0.721869  0.261747  0.714046  1
  Zr  Zr98  1  0.225886  0.253908  0.713398  1
  Zr  Zr99  1  0.593995  0.519280  0.743517  1
  Zr  Zr100  1  0.645924  0.918994  0.713730  1
  Zr  Zr101  1  0.273401  0.666745  0.681003  1
  Zr  Zr102  1  0.141178  0.918885  0.713719  1
  Zr  Zr103  1  0.896385  0.419292  0.714172  1
  Zr  Zr104  1  0.390448  0.419403  0.714167  1
  Zr  Zr105  1  0.975571  0.754431  0.713434  1
  Zr  Zr106  1  0.018288  0.168277  0.679994  1
  Zr  Zr107  1  0.474507  0.756586  0.714278  1
  Zr  Zr108  1  0.519163  0.168300  0.679983  1
