# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.32661032
_cell_length_b   14.29798662
_cell_length_c   49.44409242
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr180
_cell_volume   10077.4427967
_cell_formula_units_Z   180
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  0.173971  0.342722  0.305251  1
  Zr  Zr2  1  0.507304  0.009388  0.305251  1
  Zr  Zr3  1  0.473595  0.308720  0.330892  1
  Zr  Zr4  1  0.840637  0.676055  0.305251  1
  Zr  Zr5  1  0.806928  0.975387  0.330892  1
  Zr  Zr6  1  0.775267  0.277052  0.359924  1
  Zr  Zr7  1  0.140262  0.642054  0.330892  1
  Zr  Zr8  1  0.108600  0.943719  0.359924  1
  Zr  Zr9  1  0.441934  0.610386  0.359924  1
  Zr  Zr10  1  0.007304  0.509388  0.305251  1
  Zr  Zr11  1  0.340637  0.176055  0.305251  1
  Zr  Zr12  1  0.306928  0.475387  0.330892  1
  Zr  Zr13  1  0.673971  0.842722  0.305251  1
  Zr  Zr14  1  0.640262  0.142054  0.330892  1
  Zr  Zr15  1  0.608600  0.443719  0.359924  1
  Zr  Zr16  1  0.973595  0.808720  0.330892  1
  Zr  Zr17  1  0.941934  0.110386  0.359924  1
  Zr  Zr18  1  0.275267  0.777052  0.359924  1
  Zr  Zr19  1  0.108600  0.443719  0.359924  1
  Zr  Zr20  1  0.441934  0.110386  0.359924  1
  Zr  Zr21  1  0.507304  0.509388  0.305251  1
  Zr  Zr22  1  0.775267  0.777052  0.359924  1
  Zr  Zr23  1  0.840637  0.176055  0.305251  1
  Zr  Zr24  1  0.806928  0.475387  0.330892  1
  Zr  Zr25  1  0.173971  0.842722  0.305251  1
  Zr  Zr26  1  0.140262  0.142054  0.330892  1
  Zr  Zr27  1  0.473595  0.808720  0.330892  1
  Zr  Zr28  1  0.973595  0.308720  0.330892  1
  Zr  Zr29  1  0.306928  0.975387  0.330892  1
  Zr  Zr30  1  0.275267  0.277052  0.359924  1
  Zr  Zr31  1  0.640262  0.642054  0.330892  1
  Zr  Zr32  1  0.608600  0.943719  0.359924  1
  Zr  Zr33  1  0.673971  0.342722  0.305251  1
  Zr  Zr34  1  0.941934  0.610386  0.359924  1
  Zr  Zr35  1  0.007304  0.009388  0.305251  1
  Zr  Zr36  1  0.340637  0.676055  0.305251  1
  Zr  Zr37  1  0.078204  0.246512  0.387286  1
  Zr  Zr38  1  0.411538  0.913179  0.387286  1
  Zr  Zr39  1  0.381006  0.215903  0.415409  1
  Zr  Zr40  1  0.744871  0.579845  0.387286  1
  Zr  Zr41  1  0.714339  0.882570  0.415409  1
  Zr  Zr42  1  0.683686  0.185141  0.443084  1
  Zr  Zr43  1  0.047673  0.549236  0.415409  1
  Zr  Zr44  1  0.017020  0.851808  0.443084  1
  Zr  Zr45  1  0.350353  0.518474  0.443084  1
  Zr  Zr46  1  0.911538  0.413179  0.387286  1
  Zr  Zr47  1  0.244871  0.079845  0.387286  1
  Zr  Zr48  1  0.214339  0.382570  0.415409  1
  Zr  Zr49  1  0.578204  0.746512  0.387286  1
  Zr  Zr50  1  0.547673  0.049236  0.415409  1
  Zr  Zr51  1  0.517020  0.351808  0.443084  1
  Zr  Zr52  1  0.881006  0.715903  0.415409  1
  Zr  Zr53  1  0.850353  0.018474  0.443084  1
  Zr  Zr54  1  0.183686  0.685141  0.443084  1
  Zr  Zr55  1  0.017020  0.351808  0.443084  1
  Zr  Zr56  1  0.350353  0.018474  0.443084  1
  Zr  Zr57  1  0.411538  0.413179  0.387286  1
  Zr  Zr58  1  0.683686  0.685141  0.443084  1
  Zr  Zr59  1  0.744871  0.079845  0.387286  1
  Zr  Zr60  1  0.714339  0.382570  0.415409  1
  Zr  Zr61  1  0.078204  0.746512  0.387286  1
  Zr  Zr62  1  0.047673  0.049236  0.415409  1
  Zr  Zr63  1  0.381006  0.715903  0.415409  1
  Zr  Zr64  1  0.881006  0.215903  0.415409  1
  Zr  Zr65  1  0.214339  0.882570  0.415409  1
  Zr  Zr66  1  0.183686  0.185141  0.443084  1
  Zr  Zr67  1  0.547673  0.549236  0.415409  1
  Zr  Zr68  1  0.517020  0.851808  0.443084  1
  Zr  Zr69  1  0.578204  0.246512  0.387286  1
  Zr  Zr70  1  0.850353  0.518474  0.443084  1
  Zr  Zr71  1  0.911538  0.913179  0.387286  1
  Zr  Zr72  1  0.244871  0.579845  0.387286  1
  Zr  Zr73  1  0.986447  0.154473  0.471010  1
  Zr  Zr74  1  0.319780  0.821140  0.471010  1
  Zr  Zr75  1  0.289175  0.123767  0.498827  1
  Zr  Zr76  1  0.653114  0.487806  0.471010  1
  Zr  Zr77  1  0.622508  0.790434  0.498827  1
  Zr  Zr78  1  0.591903  0.093061  0.526645  1
  Zr  Zr79  1  0.955841  0.457100  0.498827  1
  Zr  Zr80  1  0.925236  0.759728  0.526645  1
  Zr  Zr81  1  0.258569  0.426395  0.526645  1
  Zr  Zr82  1  0.819780  0.321140  0.471010  1
  Zr  Zr83  1  0.153114  0.987806  0.471010  1
  Zr  Zr84  1  0.122508  0.290434  0.498827  1
  Zr  Zr85  1  0.486447  0.654473  0.471010  1
  Zr  Zr86  1  0.455841  0.957100  0.498827  1
  Zr  Zr87  1  0.425236  0.259728  0.526645  1
  Zr  Zr88  1  0.789175  0.623767  0.498827  1
  Zr  Zr89  1  0.758569  0.926395  0.526645  1
  Zr  Zr90  1  0.091903  0.593061  0.526645  1
  Zr  Zr91  1  0.925236  0.259728  0.526645  1
  Zr  Zr92  1  0.258569  0.926395  0.526645  1
  Zr  Zr93  1  0.319780  0.321140  0.471010  1
  Zr  Zr94  1  0.591903  0.593061  0.526645  1
  Zr  Zr95  1  0.653114  0.987806  0.471010  1
  Zr  Zr96  1  0.622508  0.290434  0.498827  1
  Zr  Zr97  1  0.986447  0.654473  0.471010  1
  Zr  Zr98  1  0.955841  0.957100  0.498827  1
  Zr  Zr99  1  0.289175  0.623767  0.498827  1
  Zr  Zr100  1  0.789175  0.123767  0.498827  1
  Zr  Zr101  1  0.122508  0.790434  0.498827  1
  Zr  Zr102  1  0.091903  0.093061  0.526645  1
  Zr  Zr103  1  0.455841  0.457100  0.498827  1
  Zr  Zr104  1  0.425236  0.759728  0.526645  1
  Zr  Zr105  1  0.486447  0.154473  0.471010  1
  Zr  Zr106  1  0.758569  0.426395  0.526645  1
  Zr  Zr107  1  0.819780  0.821140  0.471010  1
  Zr  Zr108  1  0.153114  0.487806  0.471010  1
  Zr  Zr109  1  0.894663  0.062393  0.554571  1
  Zr  Zr110  1  0.227996  0.729060  0.554571  1
  Zr  Zr111  1  0.197343  0.031631  0.582245  1
  Zr  Zr112  1  0.561330  0.395727  0.554571  1
  Zr  Zr113  1  0.530677  0.698298  0.582245  1
  Zr  Zr114  1  0.500145  1.001022  0.610368  1
  Zr  Zr115  1  0.864010  0.364964  0.582245  1
  Zr  Zr116  1  0.833478  0.667689  0.610368  1
  Zr  Zr117  1  0.166812  0.334356  0.610368  1
  Zr  Zr118  1  0.727996  0.229060  0.554571  1
  Zr  Zr119  1  0.061330  0.895727  0.554571  1
  Zr  Zr120  1  0.030677  0.198298  0.582245  1
  Zr  Zr121  1  0.394663  0.562393  0.554571  1
  Zr  Zr122  1  0.364010  0.864964  0.582245  1
  Zr  Zr123  1  0.333478  0.167689  0.610368  1
  Zr  Zr124  1  0.697343  0.531631  0.582245  1
  Zr  Zr125  1  0.666812  0.834356  0.610368  1
  Zr  Zr126  1  1.000145  0.501022  0.610368  1
  Zr  Zr127  1  0.833478  0.167689  0.610368  1
  Zr  Zr128  1  0.166812  0.834356  0.610368  1
  Zr  Zr129  1  0.227996  0.229060  0.554571  1
  Zr  Zr130  1  0.500145  0.501022  0.610368  1
  Zr  Zr131  1  0.561330  0.895727  0.554571  1
  Zr  Zr132  1  0.530677  0.198298  0.582245  1
  Zr  Zr133  1  0.894663  0.562393  0.554571  1
  Zr  Zr134  1  0.864010  0.864964  0.582245  1
  Zr  Zr135  1  0.197343  0.531631  0.582245  1
  Zr  Zr136  1  0.697343  0.031631  0.582245  1
  Zr  Zr137  1  0.030677  0.698298  0.582245  1
  Zr  Zr138  1  1.000145  1.001022  0.610368  1
  Zr  Zr139  1  0.364010  0.364964  0.582245  1
  Zr  Zr140  1  0.333478  0.667689  0.610368  1
  Zr  Zr141  1  0.394663  0.062393  0.554571  1
  Zr  Zr142  1  0.666812  0.334356  0.610368  1
  Zr  Zr143  1  0.727996  0.729060  0.554571  1
  Zr  Zr144  1  0.061330  0.395727  0.554571  1
  Zr  Zr145  1  0.803082  0.970482  0.637730  1
  Zr  Zr146  1  0.136416  0.637149  0.637730  1
  Zr  Zr147  1  0.104754  0.938814  0.666763  1
  Zr  Zr148  1  0.469749  0.303815  0.637730  1
  Zr  Zr149  1  0.438088  0.605481  0.666763  1
  Zr  Zr150  1  0.404379  0.904813  0.692404  1
  Zr  Zr151  1  0.771421  0.272147  0.666763  1
  Zr  Zr152  1  0.737712  0.571479  0.692404  1
  Zr  Zr153  1  0.071046  0.238146  0.692404  1
  Zr  Zr154  1  0.636416  0.137149  0.637730  1
  Zr  Zr155  1  0.969749  0.803815  0.637730  1
  Zr  Zr156  1  0.938088  0.105481  0.666763  1
  Zr  Zr157  1  0.303082  0.470482  0.637730  1
  Zr  Zr158  1  0.271421  0.772147  0.666763  1
  Zr  Zr159  1  0.237712  0.071479  0.692404  1
  Zr  Zr160  1  0.604754  0.438814  0.666763  1
  Zr  Zr161  1  0.571046  0.738146  0.692404  1
  Zr  Zr162  1  0.904379  0.404813  0.692404  1
  Zr  Zr163  1  0.737712  0.071479  0.692404  1
  Zr  Zr164  1  0.071046  0.738146  0.692404  1
  Zr  Zr165  1  0.136416  0.137149  0.637730  1
  Zr  Zr166  1  0.404379  0.404813  0.692404  1
  Zr  Zr167  1  0.469749  0.803815  0.637730  1
  Zr  Zr168  1  0.438088  0.105481  0.666763  1
  Zr  Zr169  1  0.803082  0.470482  0.637730  1
  Zr  Zr170  1  0.771421  0.772147  0.666763  1
  Zr  Zr171  1  0.104754  0.438814  0.666763  1
  Zr  Zr172  1  0.604754  0.938814  0.666763  1
  Zr  Zr173  1  0.938088  0.605481  0.666763  1
  Zr  Zr174  1  0.904379  0.904813  0.692404  1
  Zr  Zr175  1  0.271421  0.272147  0.666763  1
  Zr  Zr176  1  0.237712  0.571479  0.692404  1
  Zr  Zr177  1  0.303082  0.970482  0.637730  1
  Zr  Zr178  1  0.571046  0.238146  0.692404  1
  Zr  Zr179  1  0.636416  0.637149  0.637730  1
  Zr  Zr180  1  0.969749  0.303815  0.637730  1
