# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.44848879
_cell_length_b   10.98634868
_cell_length_c   47.92892969
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   48.55824048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr108
_cell_volume   5703.21631025
_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  0.343525  0.319920  0.331724  1
  Zr  Zr2  1  0.010192  0.319920  0.331724  1
  Zr  Zr3  1  0.447606  0.778516  0.286236  1
  Zr  Zr4  1  0.676859  0.319920  0.331724  1
  Zr  Zr5  1  0.114273  0.778516  0.286236  1
  Zr  Zr6  1  0.396658  0.547379  0.307967  1
  Zr  Zr7  1  0.780940  0.778516  0.286236  1
  Zr  Zr8  1  0.063325  0.547379  0.307967  1
  Zr  Zr9  1  0.729992  0.547379  0.307967  1
  Zr  Zr10  1  0.154610  0.697906  0.347508  1
  Zr  Zr11  1  0.821276  0.697906  0.347508  1
  Zr  Zr12  1  0.257307  0.158865  0.296629  1
  Zr  Zr13  1  0.487943  0.697906  0.347508  1
  Zr  Zr14  1  0.923974  0.158865  0.296629  1
  Zr  Zr15  1  0.205250  0.929789  0.320766  1
  Zr  Zr16  1  0.590641  0.158865  0.296629  1
  Zr  Zr17  1  0.871917  0.929789  0.320766  1
  Zr  Zr18  1  0.538583  0.929789  0.320766  1
  Zr  Zr19  1  0.211632  0.584028  0.409014  1
  Zr  Zr20  1  0.878299  0.584028  0.409014  1
  Zr  Zr21  1  0.298654  0.076424  0.358217  1
  Zr  Zr22  1  0.544965  0.584028  0.409014  1
  Zr  Zr23  1  0.965320  0.076424  0.358217  1
  Zr  Zr24  1  0.254459  0.831621  0.384265  1
  Zr  Zr25  1  0.631987  0.076424  0.358217  1
  Zr  Zr26  1  0.921125  0.831621  0.384265  1
  Zr  Zr27  1  0.587792  0.831621  0.384265  1
  Zr  Zr28  1  0.023330  0.960588  0.420542  1
  Zr  Zr29  1  0.689997  0.960588  0.420542  1
  Zr  Zr30  1  0.110359  0.453074  0.370819  1
  Zr  Zr31  1  0.356664  0.960588  0.420542  1
  Zr  Zr32  1  0.777026  0.453074  0.370819  1
  Zr  Zr33  1  0.065528  0.209465  0.395447  1
  Zr  Zr34  1  0.443693  0.453074  0.370819  1
  Zr  Zr35  1  0.732195  0.209465  0.395447  1
  Zr  Zr36  1  0.398861  0.209465  0.395447  1
  Zr  Zr37  1  0.092827  0.821649  0.481137  1
  Zr  Zr38  1  0.759494  0.821649  0.481137  1
  Zr  Zr39  1  0.170049  0.333863  0.432753  1
  Zr  Zr40  1  0.426161  0.821649  0.481137  1
  Zr  Zr41  1  0.836715  0.333863  0.432753  1
  Zr  Zr42  1  0.130527  0.079576  0.456817  1
  Zr  Zr43  1  0.503382  0.333863  0.432753  1
  Zr  Zr44  1  0.797194  0.079576  0.456817  1
  Zr  Zr45  1  0.463861  0.079576  0.456817  1
  Zr  Zr46  1  0.907827  0.191653  0.492885  1
  Zr  Zr47  1  0.574494  0.191653  0.492885  1
  Zr  Zr48  1  0.983385  0.707211  0.445345  1
  Zr  Zr49  1  0.241160  0.191653  0.492885  1
  Zr  Zr50  1  0.650052  0.707211  0.445345  1
  Zr  Zr51  1  0.945085  0.450491  0.469331  1
  Zr  Zr52  1  0.316719  0.707211  0.445345  1
  Zr  Zr53  1  0.611751  0.450491  0.469331  1
  Zr  Zr54  1  0.278418  0.450491  0.469331  1
  Zr  Zr55  1  0.980300  0.046687  0.552698  1
  Zr  Zr56  1  0.646966  0.046687  0.552698  1
  Zr  Zr57  1  0.055858  0.562244  0.505158  1
  Zr  Zr58  1  0.313633  0.046687  0.552698  1
  Zr  Zr59  1  0.722525  0.562244  0.505158  1
  Zr  Zr60  1  0.018600  0.303406  0.528712  1
  Zr  Zr61  1  0.389191  0.562244  0.505158  1
  Zr  Zr62  1  0.685267  0.303406  0.528712  1
  Zr  Zr63  1  0.351934  0.303406  0.528712  1
  Zr  Zr64  1  0.793636  0.420035  0.565290  1
  Zr  Zr65  1  0.460303  0.420035  0.565290  1
  Zr  Zr66  1  0.870858  0.932248  0.516906  1
  Zr  Zr67  1  0.126970  0.420035  0.565290  1
  Zr  Zr68  1  0.537524  0.932248  0.516906  1
  Zr  Zr69  1  0.833157  0.674322  0.541226  1
  Zr  Zr70  1  0.204191  0.932248  0.516906  1
  Zr  Zr71  1  0.499824  0.674322  0.541226  1
  Zr  Zr72  1  0.166491  0.674322  0.541226  1
  Zr  Zr73  1  0.853326  0.300824  0.627224  1
  Zr  Zr74  1  0.519992  0.300824  0.627224  1
  Zr  Zr75  1  0.940355  0.793310  0.577501  1
  Zr  Zr76  1  0.186659  0.300824  0.627224  1
  Zr  Zr77  1  0.607021  0.793310  0.577501  1
  Zr  Zr78  1  0.898157  0.544432  0.602596  1
  Zr  Zr79  1  0.273688  0.793310  0.577501  1
  Zr  Zr80  1  0.564824  0.544432  0.602596  1
  Zr  Zr81  1  0.231490  0.544432  0.602596  1
  Zr  Zr82  1  0.665031  0.677473  0.639826  1
  Zr  Zr83  1  0.331698  0.677473  0.639826  1
  Zr  Zr84  1  0.752053  0.169870  0.589029  1
  Zr  Zr85  1  0.998365  0.677473  0.639826  1
  Zr  Zr86  1  0.418720  0.169870  0.589029  1
  Zr  Zr87  1  0.709226  0.922277  0.613778  1
  Zr  Zr88  1  0.085386  0.169870  0.589029  1
  Zr  Zr89  1  0.375893  0.922277  0.613778  1
  Zr  Zr90  1  0.042560  0.922277  0.613778  1
  Zr  Zr91  1  0.706378  0.595033  0.701414  1
  Zr  Zr92  1  0.373044  0.595033  0.701414  1
  Zr  Zr93  1  0.809075  0.055992  0.650535  1
  Zr  Zr94  1  0.039711  0.595033  0.701414  1
  Zr  Zr95  1  0.475742  0.055992  0.650535  1
  Zr  Zr96  1  0.758435  0.824109  0.677277  1
  Zr  Zr97  1  0.142409  0.055992  0.650535  1
  Zr  Zr98  1  0.425102  0.824109  0.677277  1
  Zr  Zr99  1  0.091768  0.824109  0.677277  1
  Zr  Zr100  1  0.516079  0.975382  0.711807  1
  Zr  Zr101  1  0.182745  0.975382  0.711807  1
  Zr  Zr102  1  0.620160  0.433977  0.666319  1
  Zr  Zr103  1  0.849412  0.975382  0.711807  1
  Zr  Zr104  1  0.286826  0.433977  0.666319  1
  Zr  Zr105  1  0.567027  0.206518  0.690076  1
  Zr  Zr106  1  0.953493  0.433977  0.666319  1
  Zr  Zr107  1  0.233693  0.206518  0.690076  1
  Zr  Zr108  1  0.900360  0.206518  0.690076  1
