# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.10756347
_cell_length_b   12.77355699
_cell_length_c   45.47223867
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr108
_cell_volume   5400.44228682
_cell_formula_units_Z   108
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  0.481310  0.254410  0.298006  1
  Zr  Zr2  1  0.971577  0.238926  0.295357  1
  Zr  Zr3  1  0.598848  0.500461  0.330223  1
  Zr  Zr4  1  0.054451  0.907532  0.297114  1
  Zr  Zr5  1  0.424483  0.642165  0.267129  1
  Zr  Zr6  1  0.555699  0.901987  0.296365  1
  Zr  Zr7  1  0.809827  0.404069  0.296936  1
  Zr  Zr8  1  0.300047  0.404101  0.296249  1
  Zr  Zr9  1  0.221998  0.742416  0.296302  1
  Zr  Zr10  1  0.656218  0.140711  0.267668  1
  Zr  Zr11  1  0.726627  0.743025  0.296314  1
  Zr  Zr12  1  0.192476  0.141045  0.267577  1
  Zr  Zr13  1  0.182116  0.160767  0.333387  1
  Zr  Zr14  1  0.682922  0.158384  0.333374  1
  Zr  Zr15  1  0.307878  0.409183  0.366553  1
  Zr  Zr16  1  0.731020  0.753648  0.365341  1
  Zr  Zr17  1  0.105144  0.497258  0.330017  1
  Zr  Zr18  1  0.228054  0.754006  0.365082  1
  Zr  Zr19  1  0.479893  0.253074  0.366312  1
  Zr  Zr20  1  0.978668  0.253530  0.365678  1
  Zr  Zr21  1  0.932251  0.658249  0.331097  1
  Zr  Zr22  1  0.354032  1.001871  0.327855  1
  Zr  Zr23  1  0.431932  0.659703  0.332991  1
  Zr  Zr24  1  0.851875  0.999355  0.329119  1
  Zr  Zr25  1  0.854935  0.004670  0.400220  1
  Zr  Zr26  1  0.355059  0.004942  0.399979  1
  Zr  Zr27  1  0.980509  0.255827  0.435654  1
  Zr  Zr28  1  0.432725  0.660645  0.401447  1
  Zr  Zr29  1  0.807172  0.410708  0.365932  1
  Zr  Zr30  1  0.932919  0.660525  0.401081  1
  Zr  Zr31  1  0.182008  0.159985  0.401836  1
  Zr  Zr32  1  0.683186  0.160277  0.401797  1
  Zr  Zr33  1  0.605251  0.505537  0.400772  1
  Zr  Zr34  1  0.058153  0.909624  0.365726  1
  Zr  Zr35  1  0.105296  0.505124  0.400531  1
  Zr  Zr36  1  0.556552  0.909700  0.366004  1
  Zr  Zr37  1  0.557851  0.911071  0.435857  1
  Zr  Zr38  1  0.058127  0.910881  0.435705  1
  Zr  Zr39  1  0.683251  0.161350  0.470963  1
  Zr  Zr40  1  0.105811  0.506581  0.470388  1
  Zr  Zr41  1  0.480407  0.255671  0.435814  1
  Zr  Zr42  1  0.605940  0.506619  0.470544  1
  Zr  Zr43  1  0.855684  0.006128  0.470357  1
  Zr  Zr44  1  0.355608  0.006155  0.470329  1
  Zr  Zr45  1  0.308079  0.410991  0.436091  1
  Zr  Zr46  1  0.730746  0.756042  0.435511  1
  Zr  Zr47  1  0.808008  0.411162  0.435830  1
  Zr  Zr48  1  0.230482  0.756071  0.435337  1
  Zr  Zr49  1  0.230933  0.756806  0.505313  1
  Zr  Zr50  1  0.730992  0.756773  0.505452  1
  Zr  Zr51  1  0.355969  0.006860  0.540277  1
  Zr  Zr52  1  0.808419  0.411910  0.505546  1
  Zr  Zr53  1  0.182986  0.161151  0.470988  1
  Zr  Zr54  1  0.308442  0.411872  0.505631  1
  Zr  Zr55  1  0.558343  0.911777  0.505627  1
  Zr  Zr56  1  0.058350  0.911678  0.505576  1
  Zr  Zr57  1  0.980914  0.256655  0.505390  1
  Zr  Zr58  1  0.433319  0.661710  0.470837  1
  Zr  Zr59  1  0.480883  0.256676  0.505485  1
  Zr  Zr60  1  0.933345  0.661651  0.470705  1
  Zr  Zr61  1  0.933578  0.662277  0.540535  1
  Zr  Zr62  1  0.433667  0.662304  0.540581  1
  Zr  Zr63  1  0.058610  0.912288  0.575463  1
  Zr  Zr64  1  0.481130  0.257164  0.575226  1
  Zr  Zr65  1  0.855942  0.006716  0.540296  1
  Zr  Zr66  1  0.981073  0.257037  0.575045  1
  Zr  Zr67  1  0.231241  0.757401  0.575133  1
  Zr  Zr68  1  0.731183  0.757223  0.575401  1
  Zr  Zr69  1  0.683425  0.161953  0.540476  1
  Zr  Zr70  1  0.106115  0.507161  0.540072  1
  Zr  Zr71  1  0.183446  0.161876  0.540487  1
  Zr  Zr72  1  0.606172  0.507174  0.540252  1
  Zr  Zr73  1  0.606324  0.507564  0.609775  1
  Zr  Zr74  1  0.106332  0.507577  0.609385  1
  Zr  Zr75  1  0.730977  0.756813  0.645589  1
  Zr  Zr76  1  0.183803  0.162665  0.610043  1
  Zr  Zr77  1  0.558645  0.912334  0.575477  1
  Zr  Zr78  1  0.683807  0.162695  0.610040  1
  Zr  Zr79  1  0.934136  0.663027  0.610459  1
  Zr  Zr80  1  0.433830  0.663038  0.610467  1
  Zr  Zr81  1  0.356174  0.007282  0.610032  1
  Zr  Zr82  1  0.808603  0.412489  0.575255  1
  Zr  Zr83  1  0.856113  0.007111  0.610062  1
  Zr  Zr84  1  0.308826  0.412472  0.575277  1
  Zr  Zr85  1  0.310920  0.413804  0.645117  1
  Zr  Zr86  1  0.807855  0.413838  0.645118  1
  Zr  Zr87  1  0.431940  0.666686  0.681108  1
  Zr  Zr88  1  0.855712  0.006569  0.680258  1
  Zr  Zr89  1  0.231708  0.758399  0.645032  1
  Zr  Zr90  1  0.354426  0.003943  0.680240  1
  Zr  Zr91  1  0.604928  0.505052  0.679649  1
  Zr  Zr92  1  0.104748  0.504447  0.677749  1
  Zr  Zr93  1  0.058678  0.914050  0.645613  1
  Zr  Zr94  1  0.480796  0.256483  0.645179  1
  Zr  Zr95  1  0.560291  0.914075  0.645608  1
  Zr  Zr96  1  0.980803  0.256614  0.644825  1
  Zr  Zr97  1  0.983511  0.261773  0.714128  1
  Zr  Zr98  1  0.479502  0.253946  0.713488  1
  Zr  Zr99  1  0.111337  0.519266  0.743599  1
  Zr  Zr100  1  0.564128  0.918797  0.713810  1
  Zr  Zr101  1  0.939763  0.666669  0.681130  1
  Zr  Zr102  1  0.059387  0.918887  0.713813  1
  Zr  Zr103  1  0.314818  0.419334  0.714261  1
  Zr  Zr104  1  0.809004  0.419229  0.714255  1
  Zr  Zr105  1  0.729820  0.754444  0.713527  1
  Zr  Zr106  1  0.186168  0.168224  0.680083  1
  Zr  Zr107  1  0.230826  0.756569  0.714359  1
  Zr  Zr108  1  0.687040  0.168218  0.680090  1
