# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.96674311
_cell_length_b   12.22766326
_cell_length_c   46.93894496
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.04755563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr144
_cell_volume   7268.01067321
_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  0.622280  0.405609  0.300146  1
  Zr  Zr2  1  0.004273  0.430155  0.288251  1
  Zr  Zr3  1  0.395873  0.450225  0.277567  1
  Zr  Zr4  1  0.622280  0.905609  0.300146  1
  Zr  Zr5  1  0.004273  0.930155  0.288251  1
  Zr  Zr6  1  0.395873  0.950225  0.277567  1
  Zr  Zr7  1  0.560939  0.180965  0.287090  1
  Zr  Zr8  1  0.952771  0.205195  0.275949  1
  Zr  Zr9  1  0.177200  0.159360  0.298126  1
  Zr  Zr10  1  0.560939  0.680965  0.287090  1
  Zr  Zr11  1  0.952771  0.705195  0.275949  1
  Zr  Zr12  1  0.177200  0.659360  0.298126  1
  Zr  Zr13  1  0.455901  0.351200  0.339606  1
  Zr  Zr14  1  0.841610  0.369397  0.326830  1
  Zr  Zr15  1  0.231445  0.389221  0.312215  1
  Zr  Zr16  1  0.455901  0.851200  0.339606  1
  Zr  Zr17  1  0.841610  0.869397  0.326830  1
  Zr  Zr18  1  0.231445  0.889221  0.312215  1
  Zr  Zr19  1  0.402255  0.124546  0.324472  1
  Zr  Zr20  1  0.788985  0.137314  0.311051  1
  Zr  Zr21  1  0.014532  0.102474  0.337728  1
  Zr  Zr22  1  0.402255  0.624546  0.324472  1
  Zr  Zr23  1  0.788985  0.637314  0.311051  1
  Zr  Zr24  1  0.014532  0.602474  0.337728  1
  Zr  Zr25  1  0.291915  0.288770  0.377625  1
  Zr  Zr26  1  0.680332  0.307578  0.364855  1
  Zr  Zr27  1  0.067783  0.327888  0.351209  1
  Zr  Zr28  1  0.291915  0.788770  0.377625  1
  Zr  Zr29  1  0.680332  0.807578  0.364855  1
  Zr  Zr30  1  0.067783  0.827888  0.351209  1
  Zr  Zr31  1  0.242523  0.061047  0.362470  1
  Zr  Zr32  1  0.627274  0.082540  0.350706  1
  Zr  Zr33  1  0.855164  0.040900  0.375926  1
  Zr  Zr34  1  0.242523  0.561047  0.362470  1
  Zr  Zr35  1  0.627274  0.582540  0.350706  1
  Zr  Zr36  1  0.855164  0.540900  0.375926  1
  Zr  Zr37  1  0.129683  0.228640  0.416028  1
  Zr  Zr38  1  0.516728  0.249340  0.403727  1
  Zr  Zr39  1  0.904762  0.268594  0.391043  1
  Zr  Zr40  1  0.129683  0.728640  0.416028  1
  Zr  Zr41  1  0.516728  0.749340  0.403727  1
  Zr  Zr42  1  0.904762  0.768594  0.391043  1
  Zr  Zr43  1  0.080423  1.001262  0.401463  1
  Zr  Zr44  1  0.467432  0.022096  0.389097  1
  Zr  Zr45  1  0.692982  0.981648  0.414470  1
  Zr  Zr46  1  0.080423  0.501262  0.401463  1
  Zr  Zr47  1  0.467432  0.522096  0.389097  1
  Zr  Zr48  1  0.692982  0.481648  0.414470  1
  Zr  Zr49  1  0.967429  0.168934  0.454900  1
  Zr  Zr50  1  0.354352  0.189217  0.442111  1
  Zr  Zr51  1  0.741983  0.208710  0.429262  1
  Zr  Zr52  1  0.967429  0.668934  0.454900  1
  Zr  Zr53  1  0.354352  0.689217  0.442111  1
  Zr  Zr54  1  0.741983  0.708710  0.429262  1
  Zr  Zr55  1  0.918249  0.942098  0.440195  1
  Zr  Zr56  1  0.305183  0.962147  0.427092  1
  Zr  Zr57  1  0.530628  0.922255  0.453089  1
  Zr  Zr58  1  0.918249  0.442098  0.440195  1
  Zr  Zr59  1  0.305183  0.462147  0.427092  1
  Zr  Zr60  1  0.530628  0.422255  0.453089  1
  Zr  Zr61  1  0.804878  0.109297  0.493447  1
  Zr  Zr62  1  0.192341  0.129123  0.480502  1
  Zr  Zr63  1  0.579752  0.149067  0.467847  1
  Zr  Zr64  1  0.804878  0.609297  0.493447  1
  Zr  Zr65  1  0.192341  0.629123  0.480502  1
  Zr  Zr66  1  0.579752  0.649067  0.467847  1
  Zr  Zr67  1  0.755993  0.882166  0.478661  1
  Zr  Zr68  1  0.143294  0.902043  0.465693  1
  Zr  Zr69  1  0.368481  0.862326  0.491397  1
  Zr  Zr70  1  0.755993  0.382166  0.478661  1
  Zr  Zr71  1  0.143294  0.402043  0.465693  1
  Zr  Zr72  1  0.368481  0.362326  0.491397  1
  Zr  Zr73  1  0.642693  0.049632  0.532067  1
  Zr  Zr74  1  0.029994  0.069509  0.519099  1
  Zr  Zr75  1  0.417506  0.089350  0.506363  1
  Zr  Zr76  1  0.642693  0.549632  0.532067  1
  Zr  Zr77  1  0.029994  0.569509  0.519099  1
  Zr  Zr78  1  0.417506  0.589350  0.506363  1
  Zr  Zr79  1  0.593645  0.822552  0.517258  1
  Zr  Zr80  1  0.981109  0.842378  0.504313  1
  Zr  Zr81  1  0.206235  0.802608  0.529913  1
  Zr  Zr82  1  0.593645  0.322552  0.517258  1
  Zr  Zr83  1  0.981109  0.342378  0.504313  1
  Zr  Zr84  1  0.206235  0.302608  0.529913  1
  Zr  Zr85  1  0.480804  0.989528  0.570668  1
  Zr  Zr86  1  0.867738  0.009577  0.557565  1
  Zr  Zr87  1  0.255358  0.029421  0.544671  1
  Zr  Zr88  1  0.480804  0.489528  0.570668  1
  Zr  Zr89  1  0.867738  0.509577  0.557565  1
  Zr  Zr90  1  0.255358  0.529421  0.544671  1
  Zr  Zr91  1  0.431635  0.762458  0.555649  1
  Zr  Zr92  1  0.818558  0.782741  0.542860  1
  Zr  Zr93  1  0.044004  0.742965  0.568498  1
  Zr  Zr94  1  0.431635  0.262458  0.555649  1
  Zr  Zr95  1  0.818558  0.282741  0.542860  1
  Zr  Zr96  1  0.044004  0.242965  0.568498  1
  Zr  Zr97  1  0.318555  0.929579  0.608663  1
  Zr  Zr98  1  0.705564  0.950413  0.596297  1
  Zr  Zr99  1  0.093005  0.970027  0.583290  1
  Zr  Zr100  1  0.318555  0.429579  0.608663  1
  Zr  Zr101  1  0.705564  0.450413  0.596297  1
  Zr  Zr102  1  0.093005  0.470027  0.583290  1
  Zr  Zr103  1  0.269259  0.702335  0.594033  1
  Zr  Zr104  1  0.656304  0.723035  0.581732  1
  Zr  Zr105  1  0.881225  0.683082  0.606717  1
  Zr  Zr106  1  0.269259  0.202335  0.594033  1
  Zr  Zr107  1  0.656304  0.223035  0.581732  1
  Zr  Zr108  1  0.881225  0.183082  0.606717  1
  Zr  Zr109  1  0.158713  0.869136  0.647054  1
  Zr  Zr110  1  0.543463  0.890629  0.635290  1
  Zr  Zr111  1  0.930823  0.910776  0.621834  1
  Zr  Zr112  1  0.158713  0.369136  0.647054  1
  Zr  Zr113  1  0.543463  0.390629  0.635290  1
  Zr  Zr114  1  0.930823  0.410776  0.621834  1
  Zr  Zr115  1  0.105655  0.644097  0.632905  1
  Zr  Zr116  1  0.494072  0.662905  0.620136  1
  Zr  Zr117  1  0.718204  0.623787  0.646551  1
  Zr  Zr118  1  0.105655  0.144097  0.632905  1
  Zr  Zr119  1  0.494072  0.162905  0.620136  1
  Zr  Zr120  1  0.718204  0.123787  0.646551  1
  Zr  Zr121  1  0.997002  0.814361  0.686709  1
  Zr  Zr122  1  0.383732  0.827129  0.673288  1
  Zr  Zr123  1  0.771455  0.849201  0.660032  1
  Zr  Zr124  1  0.997002  0.314361  0.686709  1
  Zr  Zr125  1  0.383732  0.327129  0.673288  1
  Zr  Zr126  1  0.771455  0.349201  0.660032  1
  Zr  Zr127  1  0.944377  0.582279  0.670930  1
  Zr  Zr128  1  0.330086  0.600475  0.658154  1
  Zr  Zr129  1  0.554542  0.562455  0.685545  1
  Zr  Zr130  1  0.944377  0.082279  0.670930  1
  Zr  Zr131  1  0.330086  0.100475  0.658154  1
  Zr  Zr132  1  0.554542  0.062455  0.685545  1
  Zr  Zr133  1  0.833216  0.746481  0.721811  1
  Zr  Zr134  1  0.225048  0.770710  0.710670  1
  Zr  Zr135  1  0.608787  0.792316  0.699634  1
  Zr  Zr136  1  0.833216  0.246481  0.721811  1
  Zr  Zr137  1  0.225048  0.270710  0.710670  1
  Zr  Zr138  1  0.608787  0.292316  0.699634  1
  Zr  Zr139  1  0.781714  0.521520  0.709509  1
  Zr  Zr140  1  0.163707  0.546066  0.697614  1
  Zr  Zr141  1  0.390114  0.501450  0.720193  1
  Zr  Zr142  1  0.781714  0.021520  0.709509  1
  Zr  Zr143  1  0.163707  0.046066  0.697614  1
  Zr  Zr144  1  0.390114  0.001450  0.720193  1
