# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49464798
_cell_length_b   15.94935717
_cell_length_c   49.61702178
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.18344552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6717.44060892
_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  0.543966  0.227745  0.300058  1
  Zr  Zr2  1  0.593048  0.870905  0.341410  1
  Zr  Zr3  1  0.567036  0.548768  0.320386  1
  Zr  Zr4  1  0.877300  0.894412  0.300058  1
  Zr  Zr5  1  0.926381  0.537571  0.341410  1
  Zr  Zr6  1  0.210633  0.561079  0.300058  1
  Zr  Zr7  1  0.900369  0.215435  0.320386  1
  Zr  Zr8  1  0.259715  0.204238  0.341410  1
  Zr  Zr9  1  0.233702  0.882102  0.320386  1
  Zr  Zr10  1  0.416108  0.403474  0.285023  1
  Zr  Zr11  1  0.469533  0.045700  0.323904  1
  Zr  Zr12  1  0.443142  0.728380  0.303636  1
  Zr  Zr13  1  0.749441  0.070140  0.285023  1
  Zr  Zr14  1  0.802867  0.712367  0.323904  1
  Zr  Zr15  1  0.082774  0.736807  0.285023  1
  Zr  Zr16  1  0.776475  0.395047  0.303636  1
  Zr  Zr17  1  0.136200  0.379034  0.323904  1
  Zr  Zr18  1  0.109809  0.061714  0.303636  1
  Zr  Zr19  1  0.617803  0.189200  0.362073  1
  Zr  Zr20  1  0.666546  0.829993  0.404189  1
  Zr  Zr21  1  0.643464  0.510146  0.383229  1
  Zr  Zr22  1  0.951136  0.855866  0.362073  1
  Zr  Zr23  1  0.999879  0.496660  0.404189  1
  Zr  Zr24  1  0.284470  0.522533  0.362073  1
  Zr  Zr25  1  0.976798  0.176813  0.383229  1
  Zr  Zr26  1  0.333213  0.163327  0.404189  1
  Zr  Zr27  1  0.310131  0.843480  0.383229  1
  Zr  Zr28  1  0.494457  0.368127  0.345236  1
  Zr  Zr29  1  0.538179  0.007698  0.386873  1
  Zr  Zr30  1  0.515983  0.687475  0.365442  1
  Zr  Zr31  1  0.827791  0.034794  0.345236  1
  Zr  Zr32  1  0.871513  0.674365  0.386873  1
  Zr  Zr33  1  0.161124  0.701461  0.345236  1
  Zr  Zr34  1  0.849316  0.354142  0.365442  1
  Zr  Zr35  1  0.204846  0.341032  0.386873  1
  Zr  Zr36  1  0.182649  0.020809  0.365442  1
  Zr  Zr37  1  0.689920  0.150313  0.424925  1
  Zr  Zr38  1  0.735950  0.790792  0.466750  1
  Zr  Zr39  1  0.712737  0.470666  0.445886  1
  Zr  Zr40  1  0.023254  0.816980  0.424925  1
  Zr  Zr41  1  0.069283  0.457459  0.466750  1
  Zr  Zr42  1  0.356587  0.483647  0.424925  1
  Zr  Zr43  1  0.046070  0.137332  0.445886  1
  Zr  Zr44  1  0.402616  0.124126  0.466750  1
  Zr  Zr45  1  0.379404  0.803999  0.445886  1
  Zr  Zr46  1  0.561455  0.327820  0.407562  1
  Zr  Zr47  1  0.606859  0.968437  0.449318  1
  Zr  Zr48  1  0.583810  0.648292  0.428409  1
  Zr  Zr49  1  0.894789  0.994486  0.407562  1
  Zr  Zr50  1  0.940192  0.635104  0.449318  1
  Zr  Zr51  1  0.228122  0.661153  0.407562  1
  Zr  Zr52  1  0.917144  0.314958  0.428409  1
  Zr  Zr53  1  0.273526  0.301770  0.449318  1
  Zr  Zr54  1  0.250477  0.981625  0.428409  1
  Zr  Zr55  1  0.758832  0.111058  0.487622  1
  Zr  Zr56  1  0.804646  0.751564  0.529381  1
  Zr  Zr57  1  0.781781  0.431279  0.508482  1
  Zr  Zr58  1  0.092165  0.777725  0.487622  1
  Zr  Zr59  1  0.137979  0.418230  0.529381  1
  Zr  Zr60  1  0.425499  0.444392  0.487622  1
  Zr  Zr61  1  0.115115  0.097946  0.508482  1
  Zr  Zr62  1  0.471312  0.084897  0.529381  1
  Zr  Zr63  1  0.448448  0.764613  0.508482  1
  Zr  Zr64  1  0.629795  0.288645  0.470145  1
  Zr  Zr65  1  0.675609  0.929151  0.511904  1
  Zr  Zr66  1  0.652660  0.608930  0.491044  1
  Zr  Zr67  1  0.963129  0.955312  0.470145  1
  Zr  Zr68  1  0.008943  0.595818  0.511904  1
  Zr  Zr69  1  0.296462  0.621979  0.470145  1
  Zr  Zr70  1  0.985993  0.275597  0.491044  1
  Zr  Zr71  1  0.342276  0.262484  0.511904  1
  Zr  Zr72  1  0.319327  0.942263  0.491044  1
  Zr  Zr73  1  0.827582  0.071772  0.550208  1
  Zr  Zr74  1  0.872986  0.712390  0.591963  1
  Zr  Zr75  1  0.850631  0.391918  0.571117  1
  Zr  Zr76  1  0.160916  0.738439  0.550208  1
  Zr  Zr77  1  0.206319  0.379056  0.591963  1
  Zr  Zr78  1  0.494249  0.405106  0.550208  1
  Zr  Zr79  1  0.183964  0.058584  0.571117  1
  Zr  Zr80  1  0.539653  0.045723  0.591963  1
  Zr  Zr81  1  0.517297  0.725251  0.571117  1
  Zr  Zr82  1  0.698492  0.249417  0.532775  1
  Zr  Zr83  1  0.744521  0.889896  0.574601  1
  Zr  Zr84  1  0.721704  0.569544  0.553639  1
  Zr  Zr85  1  0.031825  0.916083  0.532775  1
  Zr  Zr86  1  0.077854  0.556562  0.574601  1
  Zr  Zr87  1  0.365158  0.582750  0.532775  1
  Zr  Zr88  1  0.055038  0.236210  0.553639  1
  Zr  Zr89  1  0.411188  0.223229  0.574601  1
  Zr  Zr90  1  0.388371  0.902877  0.553639  1
  Zr  Zr91  1  0.896262  0.032511  0.612653  1
  Zr  Zr92  1  0.939984  0.672082  0.654289  1
  Zr  Zr93  1  0.918459  0.352734  0.634083  1
  Zr  Zr94  1  0.229595  0.699177  0.612653  1
  Zr  Zr95  1  0.273317  0.338749  0.654289  1
  Zr  Zr96  1  0.562928  0.365844  0.612653  1
  Zr  Zr97  1  0.251792  0.019401  0.634083  1
  Zr  Zr98  1  0.606651  0.005415  0.654289  1
  Zr  Zr99  1  0.585125  0.686067  0.634083  1
  Zr  Zr100  1  0.767895  0.210216  0.595337  1
  Zr  Zr101  1  0.816638  0.851010  0.637452  1
  Zr  Zr102  1  0.790977  0.530063  0.616296  1
  Zr  Zr103  1  0.101229  0.876883  0.595337  1
  Zr  Zr104  1  0.149971  0.517676  0.637452  1
  Zr  Zr105  1  0.434562  0.543549  0.595337  1
  Zr  Zr106  1  0.124310  0.196729  0.616296  1
  Zr  Zr107  1  0.483305  0.184343  0.637452  1
  Zr  Zr108  1  0.457644  0.863396  0.616296  1
  Zr  Zr109  1  0.964908  0.994509  0.675621  1
  Zr  Zr110  1  0.018334  0.636736  0.714503  1
  Zr  Zr111  1  0.991299  0.311829  0.695889  1
  Zr  Zr112  1  0.298241  0.661175  0.675621  1
  Zr  Zr113  1  0.351667  0.303402  0.714503  1
  Zr  Zr114  1  0.631575  0.327842  0.675621  1
  Zr  Zr115  1  0.324633  0.978495  0.695889  1
  Zr  Zr116  1  0.685000  0.970069  0.714503  1
  Zr  Zr117  1  0.657966  0.645162  0.695889  1
  Zr  Zr118  1  0.841393  0.169304  0.658116  1
  Zr  Zr119  1  0.890475  0.812464  0.699467  1
  Zr  Zr120  1  0.867406  0.491441  0.679140  1
  Zr  Zr121  1  0.174726  0.835971  0.658116  1
  Zr  Zr122  1  0.223808  0.479130  0.699467  1
  Zr  Zr123  1  0.508060  0.502638  0.658116  1
  Zr  Zr124  1  0.200739  0.158108  0.679140  1
  Zr  Zr125  1  0.557141  0.145797  0.699467  1
  Zr  Zr126  1  0.534072  0.824774  0.679140  1
