# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.08264810
_cell_length_b   16.66272468
_cell_length_c   46.08532701
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.47904931
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr156
_cell_volume   8023.33618198
_cell_formula_units_Z   156
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  0.378735  0.576846  0.292883  1
  Zr  Zr2  1  0.878735  0.576846  0.292883  1
  Zr  Zr3  1  0.797954  0.918543  0.283483  1
  Zr  Zr4  1  0.961642  0.236228  0.302666  1
  Zr  Zr5  1  0.297954  0.918543  0.283483  1
  Zr  Zr6  1  0.461642  0.236228  0.302666  1
  Zr  Zr7  1  0.285388  0.736212  0.302658  1
  Zr  Zr8  1  0.785388  0.736212  0.302658  1
  Zr  Zr9  1  0.708917  0.076807  0.292880  1
  Zr  Zr10  1  0.131352  0.418577  0.283479  1
  Zr  Zr11  1  0.208917  0.076807  0.292880  1
  Zr  Zr12  1  0.631352  0.418577  0.283479  1
  Zr  Zr13  1  0.119728  0.557536  0.324821  1
  Zr  Zr14  1  0.619728  0.557536  0.324821  1
  Zr  Zr15  1  0.538554  0.895068  0.312904  1
  Zr  Zr16  1  0.701334  0.217557  0.335747  1
  Zr  Zr17  1  0.038554  0.895068  0.312904  1
  Zr  Zr18  1  0.201334  0.217557  0.335747  1
  Zr  Zr19  1  0.027058  0.717565  0.335748  1
  Zr  Zr20  1  0.527058  0.717565  0.335748  1
  Zr  Zr21  1  0.448622  0.057553  0.324817  1
  Zr  Zr22  1  0.867275  0.395073  0.312892  1
  Zr  Zr23  1  0.948622  0.057553  0.324817  1
  Zr  Zr24  1  0.367275  0.395073  0.312892  1
  Zr  Zr25  1  0.858640  0.535400  0.359205  1
  Zr  Zr26  1  0.358640  0.535400  0.359205  1
  Zr  Zr27  1  0.279614  0.875970  0.348211  1
  Zr  Zr28  1  0.438253  0.195273  0.370648  1
  Zr  Zr29  1  0.779614  0.875970  0.348211  1
  Zr  Zr30  1  0.938253  0.195273  0.370648  1
  Zr  Zr31  1  0.767854  0.695276  0.370642  1
  Zr  Zr32  1  0.267854  0.695276  0.370642  1
  Zr  Zr33  1  0.187578  0.035397  0.359202  1
  Zr  Zr34  1  0.607163  0.375967  0.348206  1
  Zr  Zr35  1  0.687578  0.035397  0.359202  1
  Zr  Zr36  1  0.107163  0.375967  0.348206  1
  Zr  Zr37  1  0.597064  0.514609  0.394151  1
  Zr  Zr38  1  0.097064  0.514609  0.394151  1
  Zr  Zr39  1  0.017817  0.854786  0.382366  1
  Zr  Zr40  1  0.177244  0.174338  0.405494  1
  Zr  Zr41  1  0.517817  0.854786  0.382366  1
  Zr  Zr42  1  0.677244  0.174338  0.405494  1
  Zr  Zr43  1  0.507939  0.674339  0.405490  1
  Zr  Zr44  1  0.007939  0.674339  0.405490  1
  Zr  Zr45  1  0.928383  0.014615  0.394147  1
  Zr  Zr46  1  0.347796  0.354787  0.382357  1
  Zr  Zr47  1  0.428383  0.014615  0.394147  1
  Zr  Zr48  1  0.847796  0.354787  0.382357  1
  Zr  Zr49  1  0.336539  0.493570  0.428644  1
  Zr  Zr50  1  0.836539  0.493570  0.428644  1
  Zr  Zr51  1  0.756944  0.833817  0.417265  1
  Zr  Zr52  1  0.916503  0.153319  0.440168  1
  Zr  Zr53  1  0.256944  0.833817  0.417265  1
  Zr  Zr54  1  0.416503  0.153319  0.440168  1
  Zr  Zr55  1  0.247674  0.653322  0.440163  1
  Zr  Zr56  1  0.747674  0.653322  0.440163  1
  Zr  Zr57  1  0.667884  0.993575  0.428640  1
  Zr  Zr58  1  0.087719  0.333820  0.417259  1
  Zr  Zr59  1  0.167884  0.993575  0.428640  1
  Zr  Zr60  1  0.587719  0.333820  0.417259  1
  Zr  Zr61  1  0.076084  0.472671  0.463403  1
  Zr  Zr62  1  0.576084  0.472671  0.463403  1
  Zr  Zr63  1  0.496417  0.812960  0.451821  1
  Zr  Zr64  1  0.656085  0.132359  0.474892  1
  Zr  Zr65  1  0.996417  0.812960  0.451821  1
  Zr  Zr66  1  0.156085  0.132359  0.474892  1
  Zr  Zr67  1  0.987146  0.632361  0.474887  1
  Zr  Zr68  1  0.487146  0.632361  0.474887  1
  Zr  Zr69  1  0.407453  0.972674  0.463399  1
  Zr  Zr70  1  0.827403  0.312963  0.451814  1
  Zr  Zr71  1  0.907453  0.972674  0.463399  1
  Zr  Zr72  1  0.327403  0.312963  0.451814  1
  Zr  Zr73  1  0.815630  0.451716  0.498052  1
  Zr  Zr74  1  0.315630  0.451716  0.498052  1
  Zr  Zr75  1  0.235867  0.791969  0.486542  1
  Zr  Zr76  1  0.395620  0.111463  0.509563  1
  Zr  Zr77  1  0.735867  0.791969  0.486542  1
  Zr  Zr78  1  0.895620  0.111463  0.509563  1
  Zr  Zr79  1  0.726730  0.611466  0.509558  1
  Zr  Zr80  1  0.226730  0.611466  0.509558  1
  Zr  Zr81  1  0.146967  0.951720  0.498048  1
  Zr  Zr82  1  0.566977  0.291973  0.486536  1
  Zr  Zr83  1  0.646967  0.951720  0.498048  1
  Zr  Zr84  1  0.066977  0.291973  0.486536  1
  Zr  Zr85  1  0.555143  0.430761  0.532701  1
  Zr  Zr86  1  0.055143  0.430761  0.532701  1
  Zr  Zr87  1  0.975451  0.771074  0.521213  1
  Zr  Zr88  1  0.135194  0.090473  0.544286  1
  Zr  Zr89  1  0.475451  0.771074  0.521213  1
  Zr  Zr90  1  0.635194  0.090473  0.544286  1
  Zr  Zr91  1  0.466180  0.590476  0.544279  1
  Zr  Zr92  1  0.966180  0.590476  0.544279  1
  Zr  Zr93  1  0.886513  0.930765  0.532697  1
  Zr  Zr94  1  0.306512  0.271076  0.521208  1
  Zr  Zr95  1  0.386513  0.930765  0.532697  1
  Zr  Zr96  1  0.806512  0.271076  0.521208  1
  Zr  Zr97  1  0.294713  0.409861  0.567459  1
  Zr  Zr98  1  0.794713  0.409861  0.567459  1
  Zr  Zr99  1  0.714923  0.750114  0.555937  1
  Zr  Zr100  1  0.874878  0.069615  0.578840  1
  Zr  Zr101  1  0.214923  0.750114  0.555937  1
  Zr  Zr102  1  0.374878  0.069615  0.578840  1
  Zr  Zr103  1  0.205653  0.569618  0.578834  1
  Zr  Zr104  1  0.705653  0.569618  0.578834  1
  Zr  Zr105  1  0.626058  0.909865  0.567456  1
  Zr  Zr106  1  0.046094  0.250116  0.555932  1
  Zr  Zr107  1  0.126058  0.909865  0.567456  1
  Zr  Zr108  1  0.546094  0.250116  0.555932  1
  Zr  Zr109  1  0.034214  0.388821  0.601952  1
  Zr  Zr110  1  0.534214  0.388821  0.601952  1
  Zr  Zr111  1  0.454658  0.729097  0.590610  1
  Zr  Zr112  1  0.614801  0.048649  0.613743  1
  Zr  Zr113  1  0.954658  0.729097  0.590610  1
  Zr  Zr114  1  0.114801  0.048649  0.613743  1
  Zr  Zr115  1  0.944780  0.548650  0.613734  1
  Zr  Zr116  1  0.444780  0.548650  0.613734  1
  Zr  Zr117  1  0.365533  0.888826  0.601949  1
  Zr  Zr118  1  0.785353  0.229098  0.590606  1
  Zr  Zr119  1  0.865533  0.888826  0.601949  1
  Zr  Zr120  1  0.285353  0.229098  0.590606  1
  Zr  Zr121  1  0.775019  0.368038  0.636897  1
  Zr  Zr122  1  0.275019  0.368038  0.636897  1
  Zr  Zr123  1  0.194743  0.708159  0.625457  1
  Zr  Zr124  1  0.355434  0.027468  0.647893  1
  Zr  Zr125  1  0.694743  0.708159  0.625457  1
  Zr  Zr126  1  0.855434  0.027468  0.647893  1
  Zr  Zr127  1  0.682983  0.527465  0.647888  1
  Zr  Zr128  1  0.182983  0.527465  0.647888  1
  Zr  Zr129  1  0.103957  0.868036  0.636895  1
  Zr  Zr130  1  0.524344  0.208162  0.625452  1
  Zr  Zr131  1  0.603957  0.868036  0.636895  1
  Zr  Zr132  1  0.024344  0.208162  0.625452  1
  Zr  Zr133  1  0.513975  0.345883  0.671283  1
  Zr  Zr134  1  0.013975  0.345883  0.671283  1
  Zr  Zr135  1  0.935539  0.685870  0.660351  1
  Zr  Zr136  1  0.095322  0.008363  0.683208  1
  Zr  Zr137  1  0.435539  0.685870  0.660351  1
  Zr  Zr138  1  0.595322  0.008363  0.683208  1
  Zr  Zr139  1  0.424043  0.508367  0.683196  1
  Zr  Zr140  1  0.924043  0.508367  0.683196  1
  Zr  Zr141  1  0.842869  0.845899  0.671279  1
  Zr  Zr142  1  0.261263  0.185878  0.660353  1
  Zr  Zr143  1  0.342869  0.845899  0.671279  1
  Zr  Zr144  1  0.761263  0.185878  0.660353  1
  Zr  Zr145  1  0.253680  0.326628  0.703220  1
  Zr  Zr146  1  0.753680  0.326628  0.703220  1
  Zr  Zr147  1  0.677209  0.667224  0.693441  1
  Zr  Zr148  1  0.831244  0.984859  0.712621  1
  Zr  Zr149  1  0.177209  0.667224  0.693441  1
  Zr  Zr150  1  0.331244  0.984859  0.712621  1
  Zr  Zr151  1  0.164643  0.484893  0.712617  1
  Zr  Zr152  1  0.664643  0.484893  0.712617  1
  Zr  Zr153  1  0.583862  0.826589  0.703216  1
  Zr  Zr154  1  1.000955  0.167208  0.693434  1
  Zr  Zr155  1  0.083862  0.826589  0.703216  1
  Zr  Zr156  1  0.500955  0.167208  0.693434  1
