# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52847313
_cell_length_b   15.93115528
_cell_length_c   46.67329458
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.05490919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr78
_cell_volume   4047.61127851
_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  0.930789  0.495047  0.294037  1
  Zr  Zr2  1  0.102512  0.823774  0.304334  1
  Zr  Zr3  1  0.770820  0.165125  0.282716  1
  Zr  Zr4  1  0.492499  0.329156  0.288371  1
  Zr  Zr5  1  0.656635  0.660230  0.299740  1
  Zr  Zr6  1  0.338784  0.004681  0.278415  1
  Zr  Zr7  1  0.427158  0.484454  0.327611  1
  Zr  Zr8  1  0.589895  0.815159  0.338836  1
  Zr  Zr9  1  0.262288  0.155601  0.316677  1
  Zr  Zr10  1  0.986481  0.320175  0.322121  1
  Zr  Zr11  1  0.150803  0.649179  0.333443  1
  Zr  Zr12  1  0.824096  0.987374  0.310004  1
  Zr  Zr13  1  0.914310  0.474360  0.362015  1
  Zr  Zr14  1  0.078229  0.803526  0.373322  1
  Zr  Zr15  1  0.749326  0.143478  0.350349  1
  Zr  Zr16  1  0.488679  0.309329  0.356399  1
  Zr  Zr17  1  0.651885  0.639068  0.367656  1
  Zr  Zr18  1  0.320364  0.979727  0.345232  1
  Zr  Zr19  1  0.406599  0.463486  0.396960  1
  Zr  Zr20  1  0.571447  0.793153  0.408332  1
  Zr  Zr21  1  0.242111  0.133755  0.385691  1
  Zr  Zr22  1  0.984122  0.298326  0.391258  1
  Zr  Zr23  1  0.148452  0.628404  0.402732  1
  Zr  Zr24  1  0.818593  0.968473  0.379720  1
  Zr  Zr25  1  0.900820  0.452899  0.431352  1
  Zr  Zr26  1  0.065538  0.782784  0.442801  1
  Zr  Zr27  1  0.735728  0.122951  0.419858  1
  Zr  Zr28  1  0.479266  0.288122  0.425720  1
  Zr  Zr29  1  0.643754  0.617837  0.437076  1
  Zr  Zr30  1  0.313823  0.957866  0.414171  1
  Zr  Zr31  1  0.395123  0.442432  0.465936  1
  Zr  Zr32  1  0.560008  0.772167  0.477393  1
  Zr  Zr33  1  0.230295  0.112461  0.454491  1
  Zr  Zr34  1  0.973963  0.277366  0.460203  1
  Zr  Zr35  1  0.138643  0.607330  0.471669  1
  Zr  Zr36  1  0.808810  0.947617  0.448733  1
  Zr  Zr37  1  0.889663  0.431811  0.500433  1
  Zr  Zr38  1  0.054682  0.761727  0.511947  1
  Zr  Zr39  1  0.724855  0.101966  0.488997  1
  Zr  Zr40  1  0.468622  0.266926  0.494762  1
  Zr  Zr41  1  0.633430  0.596771  0.506198  1
  Zr  Zr42  1  0.303603  0.937010  0.483247  1
  Zr  Zr43  1  0.384322  0.421371  0.534991  1
  Zr  Zr44  1  0.549475  0.751120  0.546461  1
  Zr  Zr45  1  0.219642  0.091407  0.523526  1
  Zr  Zr46  1  0.963162  0.256305  0.529258  1
  Zr  Zr47  1  0.127990  0.586276  0.540703  1
  Zr  Zr48  1  0.798277  0.926570  0.517801  1
  Zr  Zr49  1  0.879019  0.410615  0.569474  1
  Zr  Zr50  1  0.044462  0.740871  0.581024  1
  Zr  Zr51  1  0.714531  0.080900  0.558119  1
  Zr  Zr52  1  0.457465  0.245838  0.563843  1
  Zr  Zr53  1  0.622557  0.575787  0.575337  1
  Zr  Zr54  1  0.292747  0.915953  0.552393  1
  Zr  Zr55  1  0.374163  0.400411  0.603937  1
  Zr  Zr56  1  0.539691  0.730264  0.615474  1
  Zr  Zr57  1  0.209833  0.070333  0.592462  1
  Zr  Zr58  1  0.951686  0.235252  0.598234  1
  Zr  Zr59  1  0.116174  0.564982  0.609503  1
  Zr  Zr60  1  0.786838  0.905584  0.586862  1
  Zr  Zr61  1  0.869606  0.389408  0.638795  1
  Zr  Zr62  1  0.037921  0.719010  0.649962  1
  Zr  Zr63  1  0.706400  0.059669  0.627538  1
  Zr  Zr64  1  0.443975  0.224377  0.633179  1
  Zr  Zr65  1  0.608959  0.555259  0.644845  1
  Zr  Zr66  1  0.280056  0.895211  0.621873  1
  Zr  Zr67  1  0.371803  0.378562  0.673073  1
  Zr  Zr68  1  0.534189  0.711363  0.685190  1
  Zr  Zr69  1  0.207482  0.049558  0.661751  1
  Zr  Zr70  1  0.931127  0.214283  0.667583  1
  Zr  Zr71  1  0.095997  0.543137  0.678518  1
  Zr  Zr72  1  0.768390  0.883578  0.656358  1
  Zr  Zr73  1  0.865786  0.369581  0.706824  1
  Zr  Zr74  1  0.019501  0.694056  0.716779  1
  Zr  Zr75  1  0.701650  0.038507  0.695454  1
  Zr  Zr76  1  0.427496  0.203690  0.701157  1
  Zr  Zr77  1  0.587465  0.533612  0.712478  1
  Zr  Zr78  1  0.255773  0.874964  0.690860  1
