# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49454621
_cell_length_b   15.95018088
_cell_length_c   49.61690335
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.18344449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6717.69102978
_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  0.543971  0.227722  0.300062  1
  Zr  Zr2  1  0.593049  0.870882  0.341412  1
  Zr  Zr3  1  0.567040  0.548744  0.320389  1
  Zr  Zr4  1  0.877304  0.894388  0.300062  1
  Zr  Zr5  1  0.926383  0.537549  0.341412  1
  Zr  Zr6  1  0.210637  0.561055  0.300062  1
  Zr  Zr7  1  0.900373  0.215410  0.320389  1
  Zr  Zr8  1  0.259716  0.204215  0.341412  1
  Zr  Zr9  1  0.233707  0.882077  0.320389  1
  Zr  Zr10  1  0.416112  0.403449  0.285027  1
  Zr  Zr11  1  0.469535  0.045679  0.323908  1
  Zr  Zr12  1  0.443143  0.728353  0.303641  1
  Zr  Zr13  1  0.749445  0.070115  0.285027  1
  Zr  Zr14  1  0.802868  0.712346  0.323908  1
  Zr  Zr15  1  0.082778  0.736782  0.285027  1
  Zr  Zr16  1  0.776477  0.395020  0.303641  1
  Zr  Zr17  1  0.136201  0.379012  0.323908  1
  Zr  Zr18  1  0.109810  0.061687  0.303641  1
  Zr  Zr19  1  0.617806  0.189176  0.362076  1
  Zr  Zr20  1  0.666549  0.829969  0.404191  1
  Zr  Zr21  1  0.643467  0.510122  0.383232  1
  Zr  Zr22  1  0.951139  0.855843  0.362076  1
  Zr  Zr23  1  0.999882  0.496636  0.404191  1
  Zr  Zr24  1  0.284473  0.522510  0.362076  1
  Zr  Zr25  1  0.976801  0.176789  0.383232  1
  Zr  Zr26  1  0.333216  0.163302  0.404191  1
  Zr  Zr27  1  0.310134  0.843455  0.383232  1
  Zr  Zr28  1  0.494460  0.368103  0.345240  1
  Zr  Zr29  1  0.538183  0.007674  0.386876  1
  Zr  Zr30  1  0.515986  0.687451  0.365445  1
  Zr  Zr31  1  0.827793  0.034770  0.345240  1
  Zr  Zr32  1  0.871516  0.674341  0.386876  1
  Zr  Zr33  1  0.161126  0.701436  0.345240  1
  Zr  Zr34  1  0.849319  0.354118  0.365445  1
  Zr  Zr35  1  0.204850  0.341007  0.386876  1
  Zr  Zr36  1  0.182652  0.020784  0.365445  1
  Zr  Zr37  1  0.689924  0.150289  0.424927  1
  Zr  Zr38  1  0.735953  0.790767  0.466752  1
  Zr  Zr39  1  0.712741  0.470641  0.445888  1
  Zr  Zr40  1  0.023257  0.816956  0.424927  1
  Zr  Zr41  1  0.069287  0.457434  0.466752  1
  Zr  Zr42  1  0.356590  0.483622  0.424927  1
  Zr  Zr43  1  0.046074  0.137307  0.445888  1
  Zr  Zr44  1  0.402620  0.124101  0.466752  1
  Zr  Zr45  1  0.379407  0.803974  0.445888  1
  Zr  Zr46  1  0.561459  0.327795  0.407565  1
  Zr  Zr47  1  0.606863  0.968412  0.449319  1
  Zr  Zr48  1  0.583814  0.648267  0.428411  1
  Zr  Zr49  1  0.894793  0.994462  0.407565  1
  Zr  Zr50  1  0.940196  0.635079  0.449319  1
  Zr  Zr51  1  0.228126  0.661128  0.407565  1
  Zr  Zr52  1  0.917148  0.314934  0.428411  1
  Zr  Zr53  1  0.273530  0.301745  0.449319  1
  Zr  Zr54  1  0.250481  0.981600  0.428411  1
  Zr  Zr55  1  0.758836  0.111033  0.487623  1
  Zr  Zr56  1  0.804650  0.751538  0.529382  1
  Zr  Zr57  1  0.781785  0.431254  0.508482  1
  Zr  Zr58  1  0.092169  0.777700  0.487623  1
  Zr  Zr59  1  0.137983  0.418204  0.529382  1
  Zr  Zr60  1  0.425502  0.444366  0.487623  1
  Zr  Zr61  1  0.115119  0.097920  0.508482  1
  Zr  Zr62  1  0.471317  0.084871  0.529382  1
  Zr  Zr63  1  0.448452  0.764587  0.508482  1
  Zr  Zr64  1  0.629799  0.288620  0.470146  1
  Zr  Zr65  1  0.675614  0.929125  0.511905  1
  Zr  Zr66  1  0.652664  0.608904  0.491045  1
  Zr  Zr67  1  0.963133  0.955287  0.470146  1
  Zr  Zr68  1  0.008947  0.595792  0.511905  1
  Zr  Zr69  1  0.296466  0.621954  0.470146  1
  Zr  Zr70  1  0.985997  0.275571  0.491045  1
  Zr  Zr71  1  0.342280  0.262459  0.511905  1
  Zr  Zr72  1  0.319331  0.942238  0.491045  1
  Zr  Zr73  1  0.827586  0.071746  0.550208  1
  Zr  Zr74  1  0.872990  0.712363  0.591963  1
  Zr  Zr75  1  0.850635  0.391891  0.571117  1
  Zr  Zr76  1  0.160920  0.738413  0.550208  1
  Zr  Zr77  1  0.206323  0.379030  0.591963  1
  Zr  Zr78  1  0.494253  0.405080  0.550208  1
  Zr  Zr79  1  0.183968  0.058558  0.571117  1
  Zr  Zr80  1  0.539657  0.045696  0.591963  1
  Zr  Zr81  1  0.517302  0.725225  0.571117  1
  Zr  Zr82  1  0.698496  0.249391  0.532776  1
  Zr  Zr83  1  0.744526  0.889869  0.574601  1
  Zr  Zr84  1  0.721709  0.569517  0.553639  1
  Zr  Zr85  1  0.031829  0.916057  0.532776  1
  Zr  Zr86  1  0.077859  0.556536  0.574601  1
  Zr  Zr87  1  0.365163  0.582724  0.532776  1
  Zr  Zr88  1  0.055042  0.236184  0.553639  1
  Zr  Zr89  1  0.411192  0.223203  0.574601  1
  Zr  Zr90  1  0.388375  0.902851  0.553639  1
  Zr  Zr91  1  0.896266  0.032484  0.612652  1
  Zr  Zr92  1  0.939990  0.672055  0.654288  1
  Zr  Zr93  1  0.918464  0.352707  0.634082  1
  Zr  Zr94  1  0.229600  0.699151  0.612652  1
  Zr  Zr95  1  0.273323  0.338722  0.654288  1
  Zr  Zr96  1  0.562933  0.365817  0.612652  1
  Zr  Zr97  1  0.251797  0.019374  0.634082  1
  Zr  Zr98  1  0.606656  0.005388  0.654288  1
  Zr  Zr99  1  0.585130  0.686040  0.634082  1
  Zr  Zr100  1  0.767900  0.210189  0.595337  1
  Zr  Zr101  1  0.816643  0.850982  0.637452  1
  Zr  Zr102  1  0.790982  0.530036  0.616296  1
  Zr  Zr103  1  0.101234  0.876856  0.595337  1
  Zr  Zr104  1  0.149977  0.517649  0.637452  1
  Zr  Zr105  1  0.434567  0.543522  0.595337  1
  Zr  Zr106  1  0.124315  0.196703  0.616296  1
  Zr  Zr107  1  0.483310  0.184315  0.637452  1
  Zr  Zr108  1  0.457649  0.863369  0.616296  1
  Zr  Zr109  1  0.964915  0.994479  0.675620  1
  Zr  Zr110  1  0.018338  0.636709  0.714501  1
  Zr  Zr111  1  0.991306  0.311805  0.695887  1
  Zr  Zr112  1  0.298248  0.661146  0.675620  1
  Zr  Zr113  1  0.351671  0.303376  0.714501  1
  Zr  Zr114  1  0.631581  0.327813  0.675620  1
  Zr  Zr115  1  0.324639  0.978471  0.695887  1
  Zr  Zr116  1  0.685004  0.970043  0.714501  1
  Zr  Zr117  1  0.657973  0.645138  0.695887  1
  Zr  Zr118  1  0.841400  0.169276  0.658115  1
  Zr  Zr119  1  0.890479  0.812437  0.699466  1
  Zr  Zr120  1  0.867409  0.491414  0.679139  1
  Zr  Zr121  1  0.174733  0.835943  0.658115  1
  Zr  Zr122  1  0.223812  0.479103  0.699466  1
  Zr  Zr123  1  0.508067  0.502610  0.658115  1
  Zr  Zr124  1  0.200743  0.158081  0.679139  1
  Zr  Zr125  1  0.557145  0.145770  0.699466  1
  Zr  Zr126  1  0.534076  0.824748  0.679139  1
