# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.69908521
_cell_length_b   14.15241361
_cell_length_c   47.30031993
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr216
_cell_volume   11178.5962715
_cell_formula_units_Z   216
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  0.109568  0.646970  0.316928  1
  Zr  Zr2  1  0.278020  0.724761  0.294012  1
  Zr  Zr3  1  0.111354  0.224761  0.294012  1
  Zr  Zr4  1  0.442901  0.646970  0.316928  1
  Zr  Zr5  1  0.611354  0.724761  0.294012  1
  Zr  Zr6  1  0.276235  0.146970  0.316928  1
  Zr  Zr7  1  0.444687  0.224761  0.294012  1
  Zr  Zr8  1  0.776235  0.646970  0.316928  1
  Zr  Zr9  1  0.944687  0.724761  0.294012  1
  Zr  Zr10  1  0.609568  0.146970  0.316928  1
  Zr  Zr11  1  0.778020  0.224761  0.294012  1
  Zr  Zr12  1  0.942901  0.146970  0.316928  1
  Zr  Zr13  1  0.055798  0.011445  0.282869  1
  Zr  Zr14  1  0.221724  0.936005  0.305121  1
  Zr  Zr15  1  0.055058  0.436005  0.305121  1
  Zr  Zr16  1  0.389132  0.011445  0.282869  1
  Zr  Zr17  1  0.555058  0.936005  0.305121  1
  Zr  Zr18  1  0.222465  0.511445  0.282869  1
  Zr  Zr19  1  0.388391  0.436005  0.305121  1
  Zr  Zr20  1  0.722465  0.011445  0.282869  1
  Zr  Zr21  1  0.888391  0.936005  0.305121  1
  Zr  Zr22  1  0.555798  0.511445  0.282869  1
  Zr  Zr23  1  0.721724  0.436005  0.305121  1
  Zr  Zr24  1  0.889132  0.511445  0.282869  1
  Zr  Zr25  1  0.111531  0.492040  0.367543  1
  Zr  Zr26  1  0.276545  0.570092  0.343316  1
  Zr  Zr27  1  0.109878  0.070092  0.343316  1
  Zr  Zr28  1  0.444864  0.492040  0.367543  1
  Zr  Zr29  1  0.609878  0.570092  0.343316  1
  Zr  Zr30  1  0.278198  0.992040  0.367543  1
  Zr  Zr31  1  0.443211  0.070092  0.343316  1
  Zr  Zr32  1  0.778198  0.492040  0.367543  1
  Zr  Zr33  1  0.943211  0.570092  0.343316  1
  Zr  Zr34  1  0.611531  0.992040  0.367543  1
  Zr  Zr35  1  0.776545  0.070092  0.343316  1
  Zr  Zr36  1  0.944864  0.992040  0.367543  1
  Zr  Zr37  1  0.057778  0.857281  0.330122  1
  Zr  Zr38  1  0.224330  0.780518  0.355876  1
  Zr  Zr39  1  0.057664  0.280518  0.355876  1
  Zr  Zr40  1  0.391111  0.857281  0.330122  1
  Zr  Zr41  1  0.557664  0.780518  0.355876  1
  Zr  Zr42  1  0.224445  0.357281  0.330122  1
  Zr  Zr43  1  0.390997  0.280518  0.355876  1
  Zr  Zr44  1  0.724445  0.857281  0.330122  1
  Zr  Zr45  1  0.890997  0.780518  0.355876  1
  Zr  Zr46  1  0.557778  0.357281  0.330122  1
  Zr  Zr47  1  0.724330  0.280518  0.355876  1
  Zr  Zr48  1  0.891111  0.357281  0.330122  1
  Zr  Zr49  1  0.112047  0.338336  0.418087  1
  Zr  Zr50  1  0.278400  0.415351  0.393056  1
  Zr  Zr51  1  0.111733  0.915351  0.393056  1
  Zr  Zr52  1  0.445380  0.338336  0.418087  1
  Zr  Zr53  1  0.611733  0.415351  0.393056  1
  Zr  Zr54  1  0.278713  0.838336  0.418087  1
  Zr  Zr55  1  0.445067  0.915351  0.393056  1
  Zr  Zr56  1  0.778713  0.338336  0.418087  1
  Zr  Zr57  1  0.945067  0.415351  0.393056  1
  Zr  Zr58  1  0.612047  0.838336  0.418087  1
  Zr  Zr59  1  0.778400  0.915351  0.393056  1
  Zr  Zr60  1  0.945380  0.838336  0.418087  1
  Zr  Zr61  1  0.056918  0.703619  0.380268  1
  Zr  Zr62  1  0.223138  0.626689  0.405812  1
  Zr  Zr63  1  0.056471  0.126689  0.405812  1
  Zr  Zr64  1  0.390251  0.703619  0.380268  1
  Zr  Zr65  1  0.556471  0.626689  0.405812  1
  Zr  Zr66  1  0.223585  0.203619  0.380268  1
  Zr  Zr67  1  0.389804  0.126689  0.405812  1
  Zr  Zr68  1  0.723585  0.703619  0.380268  1
  Zr  Zr69  1  0.889804  0.626689  0.405812  1
  Zr  Zr70  1  0.556918  0.203619  0.380268  1
  Zr  Zr71  1  0.723138  0.126689  0.405812  1
  Zr  Zr72  1  0.890251  0.203619  0.380268  1
  Zr  Zr73  1  0.112078  0.184337  0.468213  1
  Zr  Zr74  1  0.278594  0.261358  0.443103  1
  Zr  Zr75  1  0.111928  0.761358  0.443103  1
  Zr  Zr76  1  0.445412  0.184337  0.468213  1
  Zr  Zr77  1  0.611928  0.261358  0.443103  1
  Zr  Zr78  1  0.278745  0.684337  0.468213  1
  Zr  Zr79  1  0.445261  0.761358  0.443103  1
  Zr  Zr80  1  0.778745  0.184337  0.468213  1
  Zr  Zr81  1  0.945261  0.261358  0.443103  1
  Zr  Zr82  1  0.612078  0.684337  0.468213  1
  Zr  Zr83  1  0.778594  0.761358  0.443103  1
  Zr  Zr84  1  0.945412  0.684337  0.468213  1
  Zr  Zr85  1  0.056623  0.549653  0.430479  1
  Zr  Zr86  1  0.223359  0.472778  0.455732  1
  Zr  Zr87  1  0.056693  0.972778  0.455732  1
  Zr  Zr88  1  0.389956  0.549653  0.430479  1
  Zr  Zr89  1  0.556693  0.472778  0.455732  1
  Zr  Zr90  1  0.223289  0.049653  0.430479  1
  Zr  Zr91  1  0.390026  0.972778  0.455732  1
  Zr  Zr92  1  0.723289  0.549653  0.430479  1
  Zr  Zr93  1  0.890026  0.472778  0.455732  1
  Zr  Zr94  1  0.556623  0.049653  0.430479  1
  Zr  Zr95  1  0.723359  0.972778  0.455732  1
  Zr  Zr96  1  0.889956  0.049653  0.430479  1
  Zr  Zr97  1  0.112054  0.030407  0.518304  1
  Zr  Zr98  1  0.278679  0.107334  0.493163  1
  Zr  Zr99  1  0.112012  0.607334  0.493163  1
  Zr  Zr100  1  0.445387  0.030407  0.518304  1
  Zr  Zr101  1  0.612012  0.107334  0.493163  1
  Zr  Zr102  1  0.278720  0.530407  0.518304  1
  Zr  Zr103  1  0.445345  0.607334  0.493163  1
  Zr  Zr104  1  0.778720  0.030407  0.518304  1
  Zr  Zr105  1  0.945345  0.107334  0.493163  1
  Zr  Zr106  1  0.612054  0.530407  0.518304  1
  Zr  Zr107  1  0.778679  0.607334  0.493163  1
  Zr  Zr108  1  0.945387  0.530407  0.518304  1
  Zr  Zr109  1  0.056654  0.395796  0.480665  1
  Zr  Zr110  1  0.223362  0.318870  0.505806  1
  Zr  Zr111  1  0.056695  0.818870  0.505806  1
  Zr  Zr112  1  0.389987  0.395796  0.480665  1
  Zr  Zr113  1  0.556695  0.318870  0.505806  1
  Zr  Zr114  1  0.223321  0.895796  0.480665  1
  Zr  Zr115  1  0.390029  0.818870  0.505806  1
  Zr  Zr116  1  0.723321  0.395796  0.480665  1
  Zr  Zr117  1  0.890029  0.318870  0.505806  1
  Zr  Zr118  1  0.556654  0.895796  0.480665  1
  Zr  Zr119  1  0.723362  0.818870  0.505806  1
  Zr  Zr120  1  0.889987  0.895796  0.480665  1
  Zr  Zr121  1  0.112085  0.876551  0.568490  1
  Zr  Zr122  1  0.278682  0.953425  0.543237  1
  Zr  Zr123  1  0.112015  0.453425  0.543237  1
  Zr  Zr124  1  0.445418  0.876551  0.568490  1
  Zr  Zr125  1  0.612015  0.953425  0.543237  1
  Zr  Zr126  1  0.278752  0.376551  0.568490  1
  Zr  Zr127  1  0.445348  0.453425  0.543237  1
  Zr  Zr128  1  0.778752  0.876551  0.568490  1
  Zr  Zr129  1  0.945348  0.953425  0.543237  1
  Zr  Zr130  1  0.612085  0.376551  0.568490  1
  Zr  Zr131  1  0.778682  0.453425  0.543237  1
  Zr  Zr132  1  0.945418  0.376551  0.568490  1
  Zr  Zr133  1  0.056629  0.241867  0.530757  1
  Zr  Zr134  1  0.223446  0.164846  0.555867  1
  Zr  Zr135  1  0.056780  0.664846  0.555867  1
  Zr  Zr136  1  0.389963  0.241867  0.530757  1
  Zr  Zr137  1  0.556780  0.164846  0.555867  1
  Zr  Zr138  1  0.223296  0.741867  0.530757  1
  Zr  Zr139  1  0.390113  0.664846  0.555867  1
  Zr  Zr140  1  0.723296  0.241867  0.530757  1
  Zr  Zr141  1  0.890113  0.164846  0.555867  1
  Zr  Zr142  1  0.556629  0.741867  0.530757  1
  Zr  Zr143  1  0.723446  0.664846  0.555867  1
  Zr  Zr144  1  0.889963  0.741867  0.530757  1
  Zr  Zr145  1  0.111790  0.722585  0.618702  1
  Zr  Zr146  1  0.278903  0.799514  0.593157  1
  Zr  Zr147  1  0.112237  0.299514  0.593157  1
  Zr  Zr148  1  0.445123  0.722585  0.618702  1
  Zr  Zr149  1  0.612237  0.799514  0.593157  1
  Zr  Zr150  1  0.278456  0.222585  0.618702  1
  Zr  Zr151  1  0.445570  0.299514  0.593157  1
  Zr  Zr152  1  0.778456  0.722585  0.618702  1
  Zr  Zr153  1  0.945570  0.799514  0.593157  1
  Zr  Zr154  1  0.611790  0.222585  0.618702  1
  Zr  Zr155  1  0.778903  0.299514  0.593157  1
  Zr  Zr156  1  0.945123  0.222585  0.618702  1
  Zr  Zr157  1  0.056661  0.087867  0.580882  1
  Zr  Zr158  1  0.223641  0.010852  0.605913  1
  Zr  Zr159  1  0.056974  0.510852  0.605913  1
  Zr  Zr160  1  0.389994  0.087867  0.580882  1
  Zr  Zr161  1  0.556974  0.010852  0.605913  1
  Zr  Zr162  1  0.223328  0.587867  0.580882  1
  Zr  Zr163  1  0.390308  0.510852  0.605913  1
  Zr  Zr164  1  0.723328  0.087867  0.580882  1
  Zr  Zr165  1  0.890308  0.010852  0.605913  1
  Zr  Zr166  1  0.556661  0.587867  0.580882  1
  Zr  Zr167  1  0.723641  0.510852  0.605913  1
  Zr  Zr168  1  0.889994  0.587867  0.580882  1
  Zr  Zr169  1  0.110929  0.568923  0.668847  1
  Zr  Zr170  1  0.277711  0.645685  0.643093  1
  Zr  Zr171  1  0.111044  0.145685  0.643093  1
  Zr  Zr172  1  0.444263  0.568923  0.668847  1
  Zr  Zr173  1  0.611044  0.645685  0.643093  1
  Zr  Zr174  1  0.277596  0.068923  0.668847  1
  Zr  Zr175  1  0.444377  0.145685  0.643093  1
  Zr  Zr176  1  0.777596  0.568923  0.668847  1
  Zr  Zr177  1  0.944377  0.645685  0.643093  1
  Zr  Zr178  1  0.610929  0.068923  0.668847  1
  Zr  Zr179  1  0.777711  0.145685  0.643093  1
  Zr  Zr180  1  0.944263  0.068923  0.668847  1
  Zr  Zr181  1  0.057176  0.934164  0.631426  1
  Zr  Zr182  1  0.225496  0.856112  0.655653  1
  Zr  Zr183  1  0.058830  0.356112  0.655653  1
  Zr  Zr184  1  0.390510  0.934164  0.631426  1
  Zr  Zr185  1  0.558830  0.856112  0.655653  1
  Zr  Zr186  1  0.223843  0.434164  0.631426  1
  Zr  Zr187  1  0.392163  0.356112  0.655653  1
  Zr  Zr188  1  0.723843  0.934164  0.631426  1
  Zr  Zr189  1  0.892163  0.856112  0.655653  1
  Zr  Zr190  1  0.557176  0.434164  0.631426  1
  Zr  Zr191  1  0.725496  0.356112  0.655653  1
  Zr  Zr192  1  0.890510  0.434164  0.631426  1
  Zr  Zr193  1  0.112909  0.414758  0.716100  1
  Zr  Zr194  1  0.280316  0.490198  0.693848  1
  Zr  Zr195  1  0.113650  0.990198  0.693848  1
  Zr  Zr196  1  0.446242  0.414758  0.716100  1
  Zr  Zr197  1  0.613650  0.490198  0.693848  1
  Zr  Zr198  1  0.279576  0.914758  0.716100  1
  Zr  Zr199  1  0.446983  0.990198  0.693848  1
  Zr  Zr200  1  0.779576  0.414758  0.716100  1
  Zr  Zr201  1  0.946983  0.490198  0.693848  1
  Zr  Zr202  1  0.612909  0.914758  0.716100  1
  Zr  Zr203  1  0.780316  0.990198  0.693848  1
  Zr  Zr204  1  0.946242  0.914758  0.716100  1
  Zr  Zr205  1  0.059140  0.779234  0.682041  1
  Zr  Zr206  1  0.224021  0.701442  0.704957  1
  Zr  Zr207  1  0.057354  0.201442  0.704957  1
  Zr  Zr208  1  0.392473  0.779234  0.682041  1
  Zr  Zr209  1  0.557354  0.701442  0.704957  1
  Zr  Zr210  1  0.225806  0.279234  0.682041  1
  Zr  Zr211  1  0.390687  0.201442  0.704957  1
  Zr  Zr212  1  0.725806  0.779234  0.682041  1
  Zr  Zr213  1  0.890687  0.701442  0.704957  1
  Zr  Zr214  1  0.559140  0.279234  0.682041  1
  Zr  Zr215  1  0.724021  0.201442  0.704957  1
  Zr  Zr216  1  0.892473  0.279234  0.682041  1
