# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14636105
_cell_length_b   10.14144418
_cell_length_c   48.21152190
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr96
_cell_volume   4860.67489675
_cell_formula_units_Z   96
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  0.110043  0.860847  0.298076  1
  Zr  Zr2  1  0.610043  0.360847  0.298076  1
  Zr  Zr3  1  0.522370  0.773126  0.337094  1
  Zr  Zr4  1  0.022370  0.273126  0.337094  1
  Zr  Zr5  1  0.860043  0.110847  0.298076  1
  Zr  Zr6  1  0.360043  0.610847  0.298076  1
  Zr  Zr7  1  0.272370  0.023126  0.337094  1
  Zr  Zr8  1  0.772370  0.523126  0.337094  1
  Zr  Zr9  1  0.151332  0.152251  0.280378  1
  Zr  Zr10  1  0.651332  0.652251  0.280378  1
  Zr  Zr11  1  0.564916  0.065643  0.316342  1
  Zr  Zr12  1  0.064916  0.565643  0.316342  1
  Zr  Zr13  1  0.814916  0.815643  0.316342  1
  Zr  Zr14  1  0.314916  0.315643  0.316342  1
  Zr  Zr15  1  0.401332  0.902251  0.280378  1
  Zr  Zr16  1  0.901332  0.402251  0.280378  1
  Zr  Zr17  1  0.938979  0.689630  0.374878  1
  Zr  Zr18  1  0.438979  0.189630  0.374878  1
  Zr  Zr19  1  0.355179  0.605778  0.413424  1
  Zr  Zr20  1  0.855179  0.105778  0.413424  1
  Zr  Zr21  1  0.688979  0.939630  0.374878  1
  Zr  Zr22  1  0.188979  0.439630  0.374878  1
  Zr  Zr23  1  0.105179  0.855778  0.413424  1
  Zr  Zr24  1  0.605179  0.355778  0.413424  1
  Zr  Zr25  1  0.980186  0.980890  0.355435  1
  Zr  Zr26  1  0.480186  0.480890  0.355435  1
  Zr  Zr27  1  0.397044  0.897678  0.394559  1
  Zr  Zr28  1  0.897044  0.397678  0.394559  1
  Zr  Zr29  1  0.647044  0.647678  0.394559  1
  Zr  Zr30  1  0.147044  0.147678  0.394559  1
  Zr  Zr31  1  0.230186  0.730890  0.355435  1
  Zr  Zr32  1  0.730186  0.230890  0.355435  1
  Zr  Zr33  1  0.771656  0.522186  0.452189  1
  Zr  Zr34  1  0.271656  0.022186  0.452189  1
  Zr  Zr35  1  0.188161  0.438621  0.490601  1
  Zr  Zr36  1  0.688161  0.938621  0.490601  1
  Zr  Zr37  1  0.521656  0.772186  0.452189  1
  Zr  Zr38  1  0.021656  0.272186  0.452189  1
  Zr  Zr39  1  0.938161  0.688621  0.490601  1
  Zr  Zr40  1  0.438161  0.188621  0.490601  1
  Zr  Zr41  1  0.813551  0.814110  0.432781  1
  Zr  Zr42  1  0.313551  0.314110  0.432781  1
  Zr  Zr43  1  0.229887  0.730383  0.471328  1
  Zr  Zr44  1  0.729887  0.230383  0.471328  1
  Zr  Zr45  1  0.479887  0.480383  0.471328  1
  Zr  Zr46  1  0.979887  0.980383  0.471328  1
  Zr  Zr47  1  0.063551  0.564110  0.432781  1
  Zr  Zr48  1  0.563551  0.064110  0.432781  1
  Zr  Zr49  1  0.604572  0.354964  0.529214  1
  Zr  Zr50  1  0.104572  0.854964  0.529214  1
  Zr  Zr51  1  0.020908  0.271237  0.567761  1
  Zr  Zr52  1  0.520908  0.771237  0.567761  1
  Zr  Zr53  1  0.354572  0.604964  0.529214  1
  Zr  Zr54  1  0.854572  0.104964  0.529214  1
  Zr  Zr55  1  0.770908  0.521237  0.567761  1
  Zr  Zr56  1  0.270908  0.021237  0.567761  1
  Zr  Zr57  1  0.646298  0.646726  0.509941  1
  Zr  Zr58  1  0.146298  0.146726  0.509941  1
  Zr  Zr59  1  0.062802  0.563161  0.548353  1
  Zr  Zr60  1  0.562802  0.063161  0.548353  1
  Zr  Zr61  1  0.312802  0.313161  0.548353  1
  Zr  Zr62  1  0.812802  0.813161  0.548353  1
  Zr  Zr63  1  0.896298  0.396726  0.509941  1
  Zr  Zr64  1  0.396298  0.896726  0.509941  1
  Zr  Zr65  1  0.437415  0.187669  0.605983  1
  Zr  Zr66  1  0.937415  0.687669  0.605983  1
  Zr  Zr67  1  0.854273  0.104457  0.645107  1
  Zr  Zr68  1  0.354273  0.604457  0.645107  1
  Zr  Zr69  1  0.187415  0.437669  0.605983  1
  Zr  Zr70  1  0.687415  0.937669  0.605983  1
  Zr  Zr71  1  0.604273  0.354457  0.645107  1
  Zr  Zr72  1  0.104273  0.854457  0.645107  1
  Zr  Zr73  1  0.479280  0.479569  0.587118  1
  Zr  Zr74  1  0.979280  0.979569  0.587118  1
  Zr  Zr75  1  0.895479  0.395717  0.625664  1
  Zr  Zr76  1  0.395479  0.895717  0.625664  1
  Zr  Zr77  1  0.145479  0.145717  0.625664  1
  Zr  Zr78  1  0.645479  0.645717  0.625664  1
  Zr  Zr79  1  0.729280  0.229569  0.587118  1
  Zr  Zr80  1  0.229280  0.729569  0.587118  1
  Zr  Zr81  1  0.269543  0.019704  0.684200  1
  Zr  Zr82  1  0.769543  0.519704  0.684200  1
  Zr  Zr83  1  0.683127  0.933096  0.720164  1
  Zr  Zr84  1  0.183127  0.433096  0.720164  1
  Zr  Zr85  1  0.019543  0.269704  0.684200  1
  Zr  Zr86  1  0.519543  0.769704  0.684200  1
  Zr  Zr87  1  0.433127  0.183096  0.720164  1
  Zr  Zr88  1  0.933127  0.683096  0.720164  1
  Zr  Zr89  1  0.312088  0.312221  0.663448  1
  Zr  Zr90  1  0.812088  0.812221  0.663448  1
  Zr  Zr91  1  0.724416  0.224500  0.702465  1
  Zr  Zr92  1  0.224416  0.724500  0.702465  1
  Zr  Zr93  1  0.974416  0.974500  0.702465  1
  Zr  Zr94  1  0.474416  0.474500  0.702465  1
  Zr  Zr95  1  0.562088  0.062221  0.663448  1
  Zr  Zr96  1  0.062088  0.562221  0.663448  1
