# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52868352
_cell_length_b   15.93118621
_cell_length_c   46.67688766
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.05491387
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr78
_cell_volume   4048.08472067
_cell_formula_units_Z   78
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  0.770788  0.165121  0.282700  1
  Zr  Zr2  1  0.930756  0.495044  0.294020  1
  Zr  Zr3  1  0.102481  0.823771  0.304316  1
  Zr  Zr4  1  0.338779  0.004676  0.278399  1
  Zr  Zr5  1  0.492492  0.329153  0.288354  1
  Zr  Zr6  1  0.656629  0.660228  0.299722  1
  Zr  Zr7  1  0.262258  0.155598  0.316656  1
  Zr  Zr8  1  0.427127  0.484452  0.327590  1
  Zr  Zr9  1  0.589865  0.815158  0.338813  1
  Zr  Zr10  1  0.824090  0.987373  0.309985  1
  Zr  Zr11  1  0.986473  0.320172  0.322100  1
  Zr  Zr12  1  0.150795  0.649177  0.333421  1
  Zr  Zr13  1  0.749295  0.143476  0.350326  1
  Zr  Zr14  1  0.914279  0.474358  0.361991  1
  Zr  Zr15  1  0.078197  0.803524  0.373296  1
  Zr  Zr16  1  0.320357  0.979725  0.345210  1
  Zr  Zr17  1  0.488671  0.309327  0.356375  1
  Zr  Zr18  1  0.651878  0.639066  0.367631  1
  Zr  Zr19  1  0.242080  0.133754  0.385665  1
  Zr  Zr20  1  0.406568  0.463484  0.396932  1
  Zr  Zr21  1  0.571416  0.793151  0.408303  1
  Zr  Zr22  1  0.818586  0.968471  0.379694  1
  Zr  Zr23  1  0.984113  0.298324  0.391230  1
  Zr  Zr24  1  0.148443  0.628403  0.402704  1
  Zr  Zr25  1  0.735698  0.122949  0.419827  1
  Zr  Zr26  1  0.900790  0.452897  0.431320  1
  Zr  Zr27  1  0.065507  0.782782  0.442768  1
  Zr  Zr28  1  0.313815  0.957864  0.414141  1
  Zr  Zr29  1  0.479258  0.288121  0.425689  1
  Zr  Zr30  1  0.643745  0.617835  0.437044  1
  Zr  Zr31  1  0.230265  0.112459  0.454457  1
  Zr  Zr32  1  0.395093  0.442431  0.465901  1
  Zr  Zr33  1  0.559977  0.772166  0.477357  1
  Zr  Zr34  1  0.808801  0.947616  0.448700  1
  Zr  Zr35  1  0.973954  0.277365  0.460169  1
  Zr  Zr36  1  0.138635  0.607329  0.471633  1
  Zr  Zr37  1  0.724825  0.101965  0.488959  1
  Zr  Zr38  1  0.889632  0.431810  0.500394  1
  Zr  Zr39  1  0.054652  0.761726  0.511908  1
  Zr  Zr40  1  0.303594  0.937009  0.483211  1
  Zr  Zr41  1  0.468613  0.266925  0.494724  1
  Zr  Zr42  1  0.633421  0.596770  0.506159  1
  Zr  Zr43  1  0.219611  0.091406  0.523485  1
  Zr  Zr44  1  0.384291  0.421370  0.534949  1
  Zr  Zr45  1  0.549445  0.751119  0.546418  1
  Zr  Zr46  1  0.798268  0.926569  0.517761  1
  Zr  Zr47  1  0.963153  0.256304  0.529217  1
  Zr  Zr48  1  0.127981  0.586275  0.540661  1
  Zr  Zr49  1  0.714500  0.080899  0.558074  1
  Zr  Zr50  1  0.878988  0.410614  0.569429  1
  Zr  Zr51  1  0.044431  0.740871  0.580977  1
  Zr  Zr52  1  0.292738  0.915953  0.552350  1
  Zr  Zr53  1  0.457456  0.245838  0.563798  1
  Zr  Zr54  1  0.622548  0.575786  0.575291  1
  Zr  Zr55  1  0.209802  0.070332  0.592414  1
  Zr  Zr56  1  0.374132  0.400410  0.603888  1
  Zr  Zr57  1  0.539660  0.730264  0.615424  1
  Zr  Zr58  1  0.786830  0.905583  0.586815  1
  Zr  Zr59  1  0.951677  0.235251  0.598186  1
  Zr  Zr60  1  0.116166  0.564981  0.609453  1
  Zr  Zr61  1  0.706368  0.059669  0.627487  1
  Zr  Zr62  1  0.869574  0.389408  0.638743  1
  Zr  Zr63  1  0.037888  0.719009  0.649908  1
  Zr  Zr64  1  0.280048  0.895211  0.621822  1
  Zr  Zr65  1  0.443966  0.224377  0.633127  1
  Zr  Zr66  1  0.608950  0.555259  0.644792  1
  Zr  Zr67  1  0.207450  0.049558  0.661697  1
  Zr  Zr68  1  0.371772  0.378563  0.673018  1
  Zr  Zr69  1  0.534156  0.711362  0.685133  1
  Zr  Zr70  1  0.768381  0.883577  0.656305  1
  Zr  Zr71  1  0.931118  0.214283  0.667528  1
  Zr  Zr72  1  0.095987  0.543137  0.678462  1
  Zr  Zr73  1  0.701617  0.038507  0.695396  1
  Zr  Zr74  1  0.865753  0.369582  0.706764  1
  Zr  Zr75  1  0.019467  0.694059  0.716719  1
  Zr  Zr76  1  0.255765  0.874963  0.690802  1
  Zr  Zr77  1  0.427489  0.203691  0.701098  1
  Zr  Zr78  1  0.587458  0.533613  0.712418  1
