# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.90526045
_cell_length_b   12.91030782
_cell_length_c   47.07434761
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7462.59794539
_cell_formula_units_Z   144
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  0.893861  0.227140  0.292622  1
  Zr  Zr2  1  0.227194  0.893807  0.292622  1
  Zr  Zr3  1  0.136044  0.136021  0.325887  1
  Zr  Zr4  1  0.514277  0.180936  0.310568  1
  Zr  Zr5  1  0.847611  0.847602  0.310568  1
  Zr  Zr6  1  0.180944  0.514269  0.310568  1
  Zr  Zr7  1  0.560528  0.560473  0.292622  1
  Zr  Zr8  1  0.469378  0.802688  0.325887  1
  Zr  Zr9  1  0.802711  0.469354  0.325887  1
  Zr  Zr10  1  0.746652  0.079945  0.284862  1
  Zr  Zr11  1  0.079985  0.746612  0.284862  1
  Zr  Zr12  1  0.990419  0.990400  0.317252  1
  Zr  Zr13  1  0.371253  0.037858  0.301314  1
  Zr  Zr14  1  0.704586  0.704525  0.301314  1
  Zr  Zr15  1  0.037920  0.371192  0.301314  1
  Zr  Zr16  1  0.413318  0.413279  0.284862  1
  Zr  Zr17  1  0.323753  0.657067  0.317252  1
  Zr  Zr18  1  0.657086  0.323734  0.317252  1
  Zr  Zr19  1  0.766608  0.099977  0.347906  1
  Zr  Zr20  1  0.099942  0.766643  0.347906  1
  Zr  Zr21  1  0.021613  0.021705  0.383403  1
  Zr  Zr22  1  0.397258  0.063997  0.365411  1
  Zr  Zr23  1  0.730592  0.730664  0.365411  1
  Zr  Zr24  1  0.063925  0.397331  0.365411  1
  Zr  Zr25  1  0.433275  0.433310  0.347906  1
  Zr  Zr26  1  0.354946  0.688372  0.383403  1
  Zr  Zr27  1  0.688279  0.355038  0.383403  1
  Zr  Zr28  1  0.617477  0.950827  0.334222  1
  Zr  Zr29  1  0.950810  0.617494  0.334222  1
  Zr  Zr30  1  0.876114  0.876204  0.375872  1
  Zr  Zr31  1  0.249246  0.915950  0.356918  1
  Zr  Zr32  1  0.582580  0.582617  0.356918  1
  Zr  Zr33  1  0.915913  0.249284  0.356918  1
  Zr  Zr34  1  0.284143  0.284161  0.334222  1
  Zr  Zr35  1  0.209447  0.542871  0.375872  1
  Zr  Zr36  1  0.542781  0.209538  0.375872  1
  Zr  Zr37  1  0.648283  0.981753  0.401206  1
  Zr  Zr38  1  0.981616  0.648420  0.401206  1
  Zr  Zr39  1  0.904221  0.904420  0.440103  1
  Zr  Zr40  1  0.277542  0.944381  0.421222  1
  Zr  Zr41  1  0.610876  0.611047  0.421222  1
  Zr  Zr42  1  0.944209  0.277714  0.421222  1
  Zr  Zr43  1  0.314949  0.315087  0.401206  1
  Zr  Zr44  1  0.237554  0.571087  0.440103  1
  Zr  Zr45  1  0.570887  0.237753  0.440103  1
  Zr  Zr46  1  0.501352  0.834807  0.392041  1
  Zr  Zr47  1  0.834685  0.501473  0.392041  1
  Zr  Zr48  1  0.757770  0.757957  0.430072  1
  Zr  Zr49  1  0.129807  0.796618  0.412210  1
  Zr  Zr50  1  0.463140  0.463285  0.412210  1
  Zr  Zr51  1  0.796474  0.129951  0.412210  1
  Zr  Zr52  1  0.168018  0.168140  0.392041  1
  Zr  Zr53  1  0.091103  0.424623  0.430072  1
  Zr  Zr54  1  0.424436  0.091290  0.430072  1
  Zr  Zr55  1  0.530759  0.864329  0.457345  1
  Zr  Zr56  1  0.864092  0.530996  0.457345  1
  Zr  Zr57  1  0.785891  0.786192  0.494815  1
  Zr  Zr58  1  0.158664  0.825603  0.477074  1
  Zr  Zr59  1  0.491997  0.492270  0.477074  1
  Zr  Zr60  1  0.825331  0.158936  0.477074  1
  Zr  Zr61  1  0.197425  0.197662  0.457345  1
  Zr  Zr62  1  0.119225  0.452859  0.494815  1
  Zr  Zr63  1  0.452558  0.119525  0.494815  1
  Zr  Zr64  1  0.383941  0.717497  0.448535  1
  Zr  Zr65  1  0.717275  0.384164  0.448535  1
  Zr  Zr66  1  0.639175  0.639462  0.485999  1
  Zr  Zr67  1  0.011199  0.678116  0.466988  1
  Zr  Zr68  1  0.344533  0.344783  0.466988  1
  Zr  Zr69  1  0.677866  0.011449  0.466988  1
  Zr  Zr70  1  0.050608  0.050830  0.448535  1
  Zr  Zr71  1  0.972509  0.306129  0.485999  1
  Zr  Zr72  1  0.305842  0.972796  0.485999  1
  Zr  Zr73  1  0.412524  0.746195  0.513501  1
  Zr  Zr74  1  0.745857  0.412861  0.513501  1
  Zr  Zr75  1  0.667758  0.668160  0.550964  1
  Zr  Zr76  1  0.040500  0.707541  0.532512  1
  Zr  Zr77  1  0.373833  0.374208  0.532512  1
  Zr  Zr78  1  0.707166  0.040875  0.532512  1
  Zr  Zr79  1  0.079190  0.079528  0.513501  1
  Zr  Zr80  1  1.001091  0.334827  0.550964  1
  Zr  Zr81  1  0.334424  1.001493  0.550964  1
  Zr  Zr82  1  0.265808  0.599465  0.504684  1
  Zr  Zr83  1  0.599141  0.266132  0.504684  1
  Zr  Zr84  1  0.520940  0.521328  0.542154  1
  Zr  Zr85  1  0.893035  0.560054  0.522425  1
  Zr  Zr86  1  0.226368  0.226721  0.522425  1
  Zr  Zr87  1  0.559702  0.893387  0.522425  1
  Zr  Zr88  1  0.932474  0.932799  0.504684  1
  Zr  Zr89  1  0.854274  0.187995  0.542154  1
  Zr  Zr90  1  0.187607  0.854661  0.542154  1
  Zr  Zr91  1  0.293929  0.627700  0.569427  1
  Zr  Zr92  1  0.627263  0.294367  0.569427  1
  Zr  Zr93  1  0.550347  0.550850  0.607458  1
  Zr  Zr94  1  0.921892  0.589039  0.587290  1
  Zr  Zr95  1  0.255225  0.255706  0.587290  1
  Zr  Zr96  1  0.588559  0.922372  0.587290  1
  Zr  Zr97  1  0.960596  0.961034  0.569427  1
  Zr  Zr98  1  0.883681  0.217517  0.607458  1
  Zr  Zr99  1  0.217014  0.884184  0.607458  1
  Zr  Zr100  1  0.147478  0.481237  0.559397  1
  Zr  Zr101  1  0.480812  0.147904  0.559397  1
  Zr  Zr102  1  0.403417  0.403904  0.598294  1
  Zr  Zr103  1  0.774157  0.441277  0.578278  1
  Zr  Zr104  1  0.107490  0.107943  0.578278  1
  Zr  Zr105  1  0.440823  0.774610  0.578278  1
  Zr  Zr106  1  0.814145  0.814570  0.559397  1
  Zr  Zr107  1  0.736750  0.070570  0.598294  1
  Zr  Zr108  1  0.070083  0.737237  0.598294  1
  Zr  Zr109  1  0.175585  0.509453  0.623628  1
  Zr  Zr110  1  0.508918  0.176119  0.623628  1
  Zr  Zr111  1  0.434222  0.434830  0.665277  1
  Zr  Zr112  1  0.802453  0.469707  0.642581  1
  Zr  Zr113  1  0.135786  0.136373  0.642581  1
  Zr  Zr114  1  0.469120  0.803040  0.642581  1
  Zr  Zr115  1  0.842252  0.842786  0.623628  1
  Zr  Zr116  1  0.767556  0.101496  0.665277  1
  Zr  Zr117  1  0.100889  0.768163  0.665277  1
  Zr  Zr118  1  0.030086  0.363952  0.616097  1
  Zr  Zr119  1  0.363420  0.030619  0.616097  1
  Zr  Zr120  1  0.285091  0.285680  0.651594  1
  Zr  Zr121  1  0.654441  0.321660  0.634088  1
  Zr  Zr122  1  0.987774  0.988326  0.634088  1
  Zr  Zr123  1  0.321107  0.654993  0.634088  1
  Zr  Zr124  1  0.696753  0.697285  0.616097  1
  Zr  Zr125  1  0.618424  0.952347  0.651594  1
  Zr  Zr126  1  0.951757  0.619014  0.651594  1
  Zr  Zr127  1  0.061280  0.395257  0.682247  1
  Zr  Zr128  1  0.394613  0.061923  0.682247  1
  Zr  Zr129  1  0.305047  0.305712  0.714637  1
  Zr  Zr130  1  0.680446  0.347799  0.698185  1
  Zr  Zr131  1  0.013779  0.014465  0.698185  1
  Zr  Zr132  1  0.347113  0.681132  0.698185  1
  Zr  Zr133  1  0.727946  0.728590  0.682247  1
  Zr  Zr134  1  0.638381  0.972378  0.714637  1
  Zr  Zr135  1  0.971714  0.639045  0.714637  1
  Zr  Zr136  1  0.915655  0.249636  0.673612  1
  Zr  Zr137  1  0.248988  0.916303  0.673612  1
  Zr  Zr138  1  0.157838  0.158517  0.706877  1
  Zr  Zr139  1  0.537422  0.204721  0.688932  1
  Zr  Zr140  1  0.870755  0.871388  0.688932  1
  Zr  Zr141  1  0.204088  0.538055  0.688932  1
  Zr  Zr142  1  0.582321  0.582969  0.673612  1
  Zr  Zr143  1  0.491171  0.825184  0.706877  1
  Zr  Zr144  1  0.824505  0.491850  0.706877  1
