# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22736392
_cell_length_b   11.22059002
_cell_length_c   49.10198938
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6154.74663274
_cell_formula_units_Z   126
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  0.070647  0.409609  0.310645  1
  Zr  Zr2  1  0.408387  0.071864  0.310643  1
  Zr  Zr3  1  0.487382  0.488644  0.272795  1
  Zr  Zr4  1  0.752525  0.753656  0.320311  1
  Zr  Zr5  1  0.822864  0.153823  0.274499  1
  Zr  Zr6  1  0.781493  0.436360  0.291675  1
  Zr  Zr7  1  0.152550  0.824091  0.274496  1
  Zr  Zr8  1  0.112464  0.113695  0.291856  1
  Zr  Zr9  1  0.435109  0.782709  0.291651  1
  Zr  Zr10  1  0.900574  0.230549  0.328798  1
  Zr  Zr11  1  0.229396  0.901716  0.328790  1
  Zr  Zr12  1  0.302363  0.303633  0.283115  1
  Zr  Zr13  1  0.673030  0.674287  0.266515  1
  Zr  Zr14  1  0.642727  0.955800  0.282458  1
  Zr  Zr15  1  0.590728  0.255710  0.302104  1
  Zr  Zr16  1  0.954542  0.643966  0.282444  1
  Zr  Zr17  1  0.928836  0.930046  0.303671  1
  Zr  Zr18  1  0.254532  0.591931  0.302113  1
  Zr  Zr19  1  0.989401  0.317906  0.383124  1
  Zr  Zr20  1  0.316841  0.990442  0.383116  1
  Zr  Zr21  1  0.389128  0.390267  0.336958  1
  Zr  Zr22  1  0.655443  0.656554  0.381622  1
  Zr  Zr23  1  0.716317  0.048847  0.337671  1
  Zr  Zr24  1  0.679588  0.350082  0.358258  1
  Zr  Zr25  1  0.047677  0.717453  0.337662  1
  Zr  Zr26  1  0.019770  0.020858  0.360483  1
  Zr  Zr27  1  0.348975  0.680726  0.358267  1
  Zr  Zr28  1  0.801965  0.138138  0.393279  1
  Zr  Zr29  1  0.137070  0.803000  0.393277  1
  Zr  Zr30  1  0.204029  0.205173  0.346813  1
  Zr  Zr31  1  0.571289  0.572506  0.326013  1
  Zr  Zr32  1  0.525828  0.870162  0.347886  1
  Zr  Zr33  1  0.496389  0.167282  0.368175  1
  Zr  Zr34  1  0.869036  0.526957  0.347911  1
  Zr  Zr35  1  0.840007  0.841075  0.373560  1
  Zr  Zr36  1  0.166189  0.497511  0.368178  1
  Zr  Zr37  1  0.887621  0.224377  0.449207  1
  Zr  Zr38  1  0.223404  0.888571  0.449209  1
  Zr  Zr39  1  0.288826  0.289869  0.404071  1
  Zr  Zr40  1  0.559123  0.560089  0.449385  1
  Zr  Zr41  1  0.615739  0.957116  0.403865  1
  Zr  Zr42  1  0.584769  0.254993  0.425603  1
  Zr  Zr43  1  0.956086  0.616778  0.403882  1
  Zr  Zr44  1  0.925037  0.926025  0.428197  1
  Zr  Zr45  1  0.253985  0.585786  0.425609  1
  Zr  Zr46  1  0.704191  0.042229  0.460015  1
  Zr  Zr47  1  0.041279  0.705145  0.460028  1
  Zr  Zr48  1  0.106240  0.107233  0.416812  1
  Zr  Zr49  1  0.472522  0.473584  0.393220  1
  Zr  Zr50  1  0.436345  0.770138  0.414717  1
  Zr  Zr51  1  0.404371  0.074045  0.438765  1
  Zr  Zr52  1  0.769099  0.437368  0.414706  1
  Zr  Zr53  1  0.741412  0.742426  0.437270  1
  Zr  Zr54  1  0.073082  0.405348  0.438770  1
  Zr  Zr55  1  0.791889  0.128379  0.516078  1
  Zr  Zr56  1  0.127515  0.792758  0.516087  1
  Zr  Zr57  1  0.192985  0.193899  0.472606  1
  Zr  Zr58  1  0.462629  0.463460  0.517652  1
  Zr  Zr59  1  0.524808  0.856147  0.471192  1
  Zr  Zr60  1  0.492034  0.159126  0.494560  1
  Zr  Zr61  1  0.855195  0.525735  0.471182  1
  Zr  Zr62  1  0.827083  0.828007  0.493264  1
  Zr  Zr63  1  0.158252  0.492915  0.494559  1
  Zr  Zr64  1  0.612562  0.942358  0.527706  1
  Zr  Zr65  1  0.941508  0.613394  0.527692  1
  Zr  Zr66  1  0.010559  0.011465  0.483438  1
  Zr  Zr67  1  0.375751  0.376683  0.460880  1
  Zr  Zr68  1  0.341755  0.673005  0.482380  1
  Zr  Zr69  1  0.310175  0.974588  0.504875  1
  Zr  Zr70  1  0.672094  0.342657  0.482374  1
  Zr  Zr71  1  0.645549  0.646422  0.506158  1
  Zr  Zr72  1  0.973718  0.311056  0.504873  1
  Zr  Zr73  1  0.701268  0.027694  0.584366  1
  Zr  Zr74  1  0.026944  0.701999  0.584347  1
  Zr  Zr75  1  0.097084  0.097904  0.538883  1
  Zr  Zr76  1  0.366701  0.367462  0.583923  1
  Zr  Zr77  1  0.427961  0.760094  0.538914  1
  Zr  Zr78  1  0.395782  0.060587  0.560374  1
  Zr  Zr79  1  0.759274  0.428781  0.538911  1
  Zr  Zr80  1  0.733334  0.734100  0.563231  1
  Zr  Zr81  1  0.059807  0.396579  0.560372  1
  Zr  Zr82  1  0.513928  0.846993  0.595164  1
  Zr  Zr83  1  0.846279  0.514660  0.595166  1
  Zr  Zr84  1  0.913752  0.914580  0.549103  1
  Zr  Zr85  1  0.279787  0.280622  0.528258  1
  Zr  Zr86  1  0.242826  0.580161  0.550503  1
  Zr  Zr87  1  0.213310  0.880878  0.572270  1
  Zr  Zr88  1  0.579371  0.243609  0.550508  1
  Zr  Zr89  1  0.550139  0.550879  0.574375  1
  Zr  Zr90  1  0.880103  0.214084  0.572260  1
  Zr  Zr91  1  0.597208  0.934606  0.651288  1
  Zr  Zr92  1  0.933970  0.597857  0.651299  1
  Zr  Zr93  1  0.999702  1.000445  0.604981  1
  Zr  Zr94  1  0.271582  0.272203  0.650543  1
  Zr  Zr95  1  0.326633  0.668019  0.606287  1
  Zr  Zr96  1  0.300958  0.967521  0.628879  1
  Zr  Zr97  1  0.667330  0.327327  0.606294  1
  Zr  Zr98  1  0.639213  0.639861  0.631073  1
  Zr  Zr99  1  0.966831  0.301626  0.628871  1
  Zr  Zr100  1  0.411620  0.753483  0.661865  1
  Zr  Zr101  1  0.752884  0.412205  0.661872  1
  Zr  Zr102  1  0.821780  0.822443  0.621164  1
  Zr  Zr103  1  0.183244  0.183969  0.594794  1
  Zr  Zr104  1  0.145195  0.481650  0.615401  1
  Zr  Zr105  1  0.112046  0.790132  0.641340  1
  Zr  Zr106  1  0.480943  0.145907  0.615397  1
  Zr  Zr107  1  0.456685  0.457353  0.639187  1
  Zr  Zr108  1  0.789502  0.112695  0.641364  1
  Zr  Zr109  1  0.498013  0.832959  0.715695  1
  Zr  Zr110  1  0.832433  0.498555  0.715695  1
  Zr  Zr111  1  0.913806  0.914329  0.679390  1
  Zr  Zr112  1  0.166840  0.167380  0.714386  1
  Zr  Zr113  1  0.235828  0.565575  0.669060  1
  Zr  Zr114  1  0.201884  0.881948  0.697491  1
  Zr  Zr115  1  0.564954  0.236440  0.669059  1
  Zr  Zr116  1  0.547062  0.547625  0.695361  1
  Zr  Zr117  1  0.881416  0.202449  0.697514  1
  Zr  Zr118  1  0.313274  0.644791  0.722828  1
  Zr  Zr119  1  0.644279  0.313785  0.722827  1
  Zr  Zr120  1  0.732205  0.732820  0.686907  1
  Zr  Zr121  1  0.088121  0.088775  0.659717  1
  Zr  Zr122  1  0.059378  0.390956  0.685794  1
  Zr  Zr123  1  0.030854  0.676293  0.705990  1
  Zr  Zr124  1  0.390392  0.059965  0.685804  1
  Zr  Zr125  1  0.358407  0.358943  0.706199  1
  Zr  Zr126  1  0.675784  0.031363  0.705977  1
