# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.07212979
_cell_length_b   16.86779188
_cell_length_c   45.91645509
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.24837274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr156
_cell_volume   8096.08404467
_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  0.464791  0.737860  0.301850  1
  Zr  Zr2  1  0.964791  0.737860  0.301850  1
  Zr  Zr3  1  0.799292  0.422954  0.281860  1
  Zr  Zr4  1  0.384575  0.079451  0.291676  1
  Zr  Zr5  1  0.299292  0.422954  0.281860  1
  Zr  Zr6  1  0.884575  0.079451  0.291676  1
  Zr  Zr7  1  0.202251  0.579380  0.291665  1
  Zr  Zr8  1  0.702251  0.579380  0.291665  1
  Zr  Zr9  1  0.780372  0.237799  0.301827  1
  Zr  Zr10  1  0.131006  0.923058  0.281842  1
  Zr  Zr11  1  0.280372  0.237799  0.301827  1
  Zr  Zr12  1  0.631006  0.923058  0.281842  1
  Zr  Zr13  1  0.702014  0.720135  0.336543  1
  Zr  Zr14  1  0.202014  0.720135  0.336543  1
  Zr  Zr15  1  0.039387  0.396944  0.313129  1
  Zr  Zr16  1  0.622707  0.059521  0.325691  1
  Zr  Zr17  1  0.539387  0.396944  0.313129  1
  Zr  Zr18  1  0.122707  0.059521  0.325691  1
  Zr  Zr19  1  0.444179  0.559541  0.325674  1
  Zr  Zr20  1  0.944179  0.559541  0.325674  1
  Zr  Zr21  1  0.025522  0.220177  0.336526  1
  Zr  Zr22  1  0.364802  0.896933  0.313093  1
  Zr  Zr23  1  0.525522  0.220177  0.336526  1
  Zr  Zr24  1  0.864802  0.896933  0.313093  1
  Zr  Zr25  1  0.937963  0.698377  0.371004  1
  Zr  Zr26  1  0.437963  0.698377  0.371004  1
  Zr  Zr27  1  0.280496  0.379060  0.348512  1
  Zr  Zr28  1  0.858970  0.038031  0.359268  1
  Zr  Zr29  1  0.780496  0.379060  0.348512  1
  Zr  Zr30  1  0.358970  0.038031  0.359268  1
  Zr  Zr31  1  0.686455  0.538033  0.359257  1
  Zr  Zr32  1  0.186455  0.538033  0.359257  1
  Zr  Zr33  1  0.267828  0.198394  0.370986  1
  Zr  Zr34  1  0.605931  0.879072  0.348490  1
  Zr  Zr35  1  0.767828  0.198394  0.370986  1
  Zr  Zr36  1  0.105931  0.879072  0.348490  1
  Zr  Zr37  1  0.177301  0.677697  0.405869  1
  Zr  Zr38  1  0.677301  0.677697  0.405869  1
  Zr  Zr39  1  0.518002  0.358252  0.383030  1
  Zr  Zr40  1  0.097990  0.018172  0.394705  1
  Zr  Zr41  1  0.018002  0.358252  0.383030  1
  Zr  Zr42  1  0.597990  0.018172  0.394705  1
  Zr  Zr43  1  0.927624  0.518186  0.394690  1
  Zr  Zr44  1  0.427624  0.518186  0.394690  1
  Zr  Zr45  1  0.507842  0.177703  0.405850  1
  Zr  Zr46  1  0.847665  0.858270  0.383004  1
  Zr  Zr47  1  0.007842  0.177703  0.405850  1
  Zr  Zr48  1  0.347665  0.858270  0.383004  1
  Zr  Zr49  1  0.417097  0.657703  0.440449  1
  Zr  Zr50  1  0.917097  0.657703  0.440449  1
  Zr  Zr51  1  0.757196  0.337543  0.417458  1
  Zr  Zr52  1  0.337206  0.997690  0.428881  1
  Zr  Zr53  1  0.257196  0.337543  0.417458  1
  Zr  Zr54  1  0.837206  0.997690  0.428881  1
  Zr  Zr55  1  0.167955  0.497706  0.428868  1
  Zr  Zr56  1  0.667955  0.497706  0.428868  1
  Zr  Zr57  1  0.748089  0.157716  0.440431  1
  Zr  Zr58  1  0.087796  0.837556  0.417437  1
  Zr  Zr59  1  0.248089  0.157716  0.440431  1
  Zr  Zr60  1  0.587796  0.837556  0.417437  1
  Zr  Zr61  1  0.656759  0.637106  0.474974  1
  Zr  Zr62  1  0.156759  0.637106  0.474974  1
  Zr  Zr63  1  0.997080  0.317382  0.452015  1
  Zr  Zr64  1  0.576905  0.977213  0.463514  1
  Zr  Zr65  1  0.497080  0.317382  0.452015  1
  Zr  Zr66  1  0.076905  0.977213  0.463514  1
  Zr  Zr67  1  0.407811  0.477224  0.463499  1
  Zr  Zr68  1  0.907811  0.477224  0.463499  1
  Zr  Zr69  1  0.987862  0.137116  0.474955  1
  Zr  Zr70  1  0.327792  0.817395  0.451995  1
  Zr  Zr71  1  0.487862  0.137116  0.474955  1
  Zr  Zr72  1  0.827792  0.817395  0.451995  1
  Zr  Zr73  1  0.896646  0.616746  0.509531  1
  Zr  Zr74  1  0.396646  0.616746  0.509531  1
  Zr  Zr75  1  0.236748  0.296977  0.486549  1
  Zr  Zr76  1  0.816713  0.956861  0.498038  1
  Zr  Zr77  1  0.736748  0.296977  0.486549  1
  Zr  Zr78  1  0.316713  0.956861  0.498038  1
  Zr  Zr79  1  0.647686  0.456874  0.498023  1
  Zr  Zr80  1  0.147686  0.456874  0.498023  1
  Zr  Zr81  1  0.227651  0.116759  0.509512  1
  Zr  Zr82  1  0.567753  0.796990  0.486530  1
  Zr  Zr83  1  0.727651  0.116759  0.509512  1
  Zr  Zr84  1  0.067753  0.796990  0.486530  1
  Zr  Zr85  1  0.136607  0.596341  0.544066  1
  Zr  Zr86  1  0.636607  0.596341  0.544066  1
  Zr  Zr87  1  0.476538  0.276619  0.521106  1
  Zr  Zr88  1  0.056588  0.936512  0.532562  1
  Zr  Zr89  1  0.976538  0.276619  0.521106  1
  Zr  Zr90  1  0.556588  0.936512  0.532562  1
  Zr  Zr91  1  0.887494  0.436522  0.532547  1
  Zr  Zr92  1  0.387494  0.436522  0.532547  1
  Zr  Zr93  1  0.467319  0.096353  0.544046  1
  Zr  Zr94  1  0.807640  0.776629  0.521087  1
  Zr  Zr95  1  0.967319  0.096353  0.544046  1
  Zr  Zr96  1  0.307640  0.776629  0.521087  1
  Zr  Zr97  1  0.376603  0.576180  0.578624  1
  Zr  Zr98  1  0.876603  0.576180  0.578624  1
  Zr  Zr99  1  0.716310  0.256020  0.555630  1
  Zr  Zr100  1  0.296444  0.916030  0.567193  1
  Zr  Zr101  1  0.216310  0.256020  0.555630  1
  Zr  Zr102  1  0.796444  0.916030  0.567193  1
  Zr  Zr103  1  0.127193  0.416046  0.567180  1
  Zr  Zr104  1  0.627193  0.416046  0.567180  1
  Zr  Zr105  1  0.707203  0.076193  0.578603  1
  Zr  Zr106  1  0.047302  0.756033  0.555612  1
  Zr  Zr107  1  0.207203  0.076193  0.578603  1
  Zr  Zr108  1  0.547302  0.756033  0.555612  1
  Zr  Zr109  1  0.616734  0.555466  0.613057  1
  Zr  Zr110  1  0.116734  0.555466  0.613057  1
  Zr  Zr111  1  0.956557  0.236032  0.590211  1
  Zr  Zr112  1  0.536775  0.895550  0.601371  1
  Zr  Zr113  1  0.456557  0.236032  0.590211  1
  Zr  Zr114  1  0.036775  0.895550  0.601371  1
  Zr  Zr115  1  0.366409  0.395564  0.601355  1
  Zr  Zr116  1  0.866409  0.395564  0.601355  1
  Zr  Zr117  1  0.946397  0.055484  0.613031  1
  Zr  Zr118  1  0.287098  0.736039  0.590192  1
  Zr  Zr119  1  0.446397  0.055484  0.613031  1
  Zr  Zr120  1  0.787098  0.736039  0.590192  1
  Zr  Zr121  1  0.858468  0.534663  0.647571  1
  Zr  Zr122  1  0.358468  0.534663  0.647571  1
  Zr  Zr123  1  0.196571  0.215342  0.625075  1
  Zr  Zr124  1  0.777944  0.875703  0.636804  1
  Zr  Zr125  1  0.696571  0.215342  0.625075  1
  Zr  Zr126  1  0.277944  0.875703  0.636804  1
  Zr  Zr127  1  0.605429  0.375705  0.636793  1
  Zr  Zr128  1  0.105429  0.375705  0.636793  1
  Zr  Zr129  1  0.183903  0.034676  0.647549  1
  Zr  Zr130  1  0.526436  0.715359  0.625057  1
  Zr  Zr131  1  0.683903  0.034676  0.647549  1
  Zr  Zr132  1  0.026436  0.715359  0.625057  1
  Zr  Zr133  1  0.099597  0.516803  0.682968  1
  Zr  Zr134  1  0.599597  0.516803  0.682968  1
  Zr  Zr135  1  0.438877  0.193559  0.659535  1
  Zr  Zr136  1  0.020220  0.854195  0.670387  1
  Zr  Zr137  1  0.938877  0.193559  0.659535  1
  Zr  Zr138  1  0.520220  0.854195  0.670387  1
  Zr  Zr139  1  0.841692  0.354215  0.670370  1
  Zr  Zr140  1  0.341692  0.354215  0.670370  1
  Zr  Zr141  1  0.425012  0.016791  0.682932  1
  Zr  Zr142  1  0.762385  0.693600  0.659518  1
  Zr  Zr143  1  0.925012  0.016791  0.682932  1
  Zr  Zr144  1  0.262385  0.693600  0.659518  1
  Zr  Zr145  1  0.333393  0.490678  0.714219  1
  Zr  Zr146  1  0.833393  0.490678  0.714219  1
  Zr  Zr147  1  0.684027  0.175937  0.694234  1
  Zr  Zr148  1  0.262148  0.834356  0.704395  1
  Zr  Zr149  1  0.184027  0.175937  0.694234  1
  Zr  Zr150  1  0.762148  0.834356  0.704395  1
  Zr  Zr151  1  0.079825  0.334285  0.704385  1
  Zr  Zr152  1  0.579825  0.334285  0.704385  1
  Zr  Zr153  1  0.665107  0.990782  0.714201  1
  Zr  Zr154  1  0.999608  0.675875  0.694211  1
  Zr  Zr155  1  0.165107  0.990782  0.714201  1
  Zr  Zr156  1  0.499608  0.675875  0.694211  1
