# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52854074
_cell_length_b   15.93141857
_cell_length_c   46.67489619
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.05490910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr78
_cell_volume   4047.8665722
_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  0.770802  0.165115  0.282710  1
  Zr  Zr2  1  0.930772  0.495037  0.294030  1
  Zr  Zr3  1  0.102495  0.823766  0.304327  1
  Zr  Zr4  1  0.338779  0.004671  0.278409  1
  Zr  Zr5  1  0.492495  0.329147  0.288364  1
  Zr  Zr6  1  0.656633  0.660221  0.299733  1
  Zr  Zr7  1  0.262274  0.155592  0.316668  1
  Zr  Zr8  1  0.427143  0.484445  0.327602  1
  Zr  Zr9  1  0.589880  0.815151  0.338826  1
  Zr  Zr10  1  0.824092  0.987367  0.309996  1
  Zr  Zr11  1  0.986476  0.320166  0.322112  1
  Zr  Zr12  1  0.150798  0.649171  0.333434  1
  Zr  Zr13  1  0.749311  0.143470  0.350340  1
  Zr  Zr14  1  0.914295  0.474352  0.362005  1
  Zr  Zr15  1  0.078214  0.803518  0.373311  1
  Zr  Zr16  1  0.320360  0.979719  0.345223  1
  Zr  Zr17  1  0.488673  0.309320  0.356389  1
  Zr  Zr18  1  0.651880  0.639059  0.367645  1
  Zr  Zr19  1  0.242095  0.133747  0.385680  1
  Zr  Zr20  1  0.406584  0.463477  0.396948  1
  Zr  Zr21  1  0.571432  0.793145  0.408319  1
  Zr  Zr22  1  0.818588  0.968464  0.379709  1
  Zr  Zr23  1  0.984116  0.298318  0.391246  1
  Zr  Zr24  1  0.148446  0.628396  0.402720  1
  Zr  Zr25  1  0.735713  0.122942  0.419845  1
  Zr  Zr26  1  0.900805  0.452890  0.431338  1
  Zr  Zr27  1  0.065523  0.782775  0.442787  1
  Zr  Zr28  1  0.313817  0.957858  0.414158  1
  Zr  Zr29  1  0.479260  0.288114  0.425707  1
  Zr  Zr30  1  0.643748  0.617829  0.437062  1
  Zr  Zr31  1  0.230280  0.112452  0.454476  1
  Zr  Zr32  1  0.395108  0.442424  0.465920  1
  Zr  Zr33  1  0.559993  0.772159  0.477377  1
  Zr  Zr34  1  0.808804  0.947609  0.448719  1
  Zr  Zr35  1  0.973957  0.277358  0.460188  1
  Zr  Zr36  1  0.138638  0.607322  0.471653  1
  Zr  Zr37  1  0.724840  0.101957  0.488980  1
  Zr  Zr38  1  0.889648  0.431803  0.500415  1
  Zr  Zr39  1  0.054667  0.761719  0.511929  1
  Zr  Zr40  1  0.303597  0.937002  0.483231  1
  Zr  Zr41  1  0.468616  0.266918  0.494745  1
  Zr  Zr42  1  0.633424  0.596763  0.506180  1
  Zr  Zr43  1  0.219627  0.091399  0.523507  1
  Zr  Zr44  1  0.384307  0.421363  0.534972  1
  Zr  Zr45  1  0.549460  0.751112  0.546442  1
  Zr  Zr46  1  0.798271  0.926561  0.517783  1
  Zr  Zr47  1  0.963156  0.256297  0.529240  1
  Zr  Zr48  1  0.127984  0.586268  0.540684  1
  Zr  Zr49  1  0.714516  0.080892  0.558099  1
  Zr  Zr50  1  0.879004  0.410607  0.569453  1
  Zr  Zr51  1  0.044447  0.740863  0.581003  1
  Zr  Zr52  1  0.292741  0.915945  0.552373  1
  Zr  Zr53  1  0.457459  0.245830  0.563822  1
  Zr  Zr54  1  0.622551  0.575778  0.575316  1
  Zr  Zr55  1  0.209818  0.070325  0.592440  1
  Zr  Zr56  1  0.374148  0.400403  0.603914  1
  Zr  Zr57  1  0.539676  0.730256  0.615451  1
  Zr  Zr58  1  0.786832  0.905576  0.586841  1
  Zr  Zr59  1  0.951680  0.235243  0.598212  1
  Zr  Zr60  1  0.116169  0.564974  0.609480  1
  Zr  Zr61  1  0.706384  0.059661  0.627515  1
  Zr  Zr62  1  0.869591  0.389400  0.638771  1
  Zr  Zr63  1  0.037905  0.719002  0.649937  1
  Zr  Zr64  1  0.280050  0.895203  0.621849  1
  Zr  Zr65  1  0.443969  0.224369  0.633155  1
  Zr  Zr66  1  0.608953  0.555251  0.644820  1
  Zr  Zr67  1  0.207466  0.049550  0.661727  1
  Zr  Zr68  1  0.371788  0.378555  0.673048  1
  Zr  Zr69  1  0.534172  0.711354  0.685164  1
  Zr  Zr70  1  0.768384  0.883570  0.656334  1
  Zr  Zr71  1  0.931121  0.214275  0.667558  1
  Zr  Zr72  1  0.095991  0.543129  0.678492  1
  Zr  Zr73  1  0.701632  0.038499  0.695427  1
  Zr  Zr74  1  0.865769  0.369574  0.706796  1
  Zr  Zr75  1  0.019486  0.694050  0.716751  1
  Zr  Zr76  1  0.255769  0.874955  0.690833  1
  Zr  Zr77  1  0.427492  0.203683  0.701130  1
  Zr  Zr78  1  0.587462  0.533606  0.712450  1
