# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14641042
_cell_length_b   10.13954110
_cell_length_c   48.17999448
_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   4856.60841385
_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  0.121519  0.874504  0.293965  1
  Zr  Zr2  1  0.620375  0.369997  0.293469  1
  Zr  Zr3  1  0.532471  0.784166  0.332668  1
  Zr  Zr4  1  0.034337  0.283265  0.332035  1
  Zr  Zr5  1  0.873361  0.122596  0.293961  1
  Zr  Zr6  1  0.368902  0.621460  0.293470  1
  Zr  Zr7  1  0.282290  0.035323  0.332052  1
  Zr  Zr8  1  0.783171  0.533475  0.332667  1
  Zr  Zr9  1  0.989126  0.990072  0.351610  1
  Zr  Zr10  1  0.661461  0.662698  0.276029  1
  Zr  Zr11  1  0.579929  0.075245  0.312225  1
  Zr  Zr12  1  0.074262  0.580930  0.312225  1
  Zr  Zr13  1  0.826221  0.827206  0.311669  1
  Zr  Zr14  1  0.323054  0.324029  0.310843  1
  Zr  Zr15  1  0.414405  0.910646  0.276768  1
  Zr  Zr16  1  0.909412  0.415641  0.276764  1
  Zr  Zr17  1  0.949416  0.700068  0.370571  1
  Zr  Zr18  1  0.448867  0.200678  0.369801  1
  Zr  Zr19  1  0.365464  0.616243  0.408695  1
  Zr  Zr20  1  0.865623  0.116618  0.409125  1
  Zr  Zr21  1  0.699201  0.950283  0.370571  1
  Zr  Zr22  1  0.199810  0.449725  0.369797  1
  Zr  Zr23  1  0.115828  0.866417  0.409124  1
  Zr  Zr24  1  0.615460  0.366251  0.408696  1
  Zr  Zr25  1  0.823979  0.824714  0.428320  1
  Zr  Zr26  1  0.490125  0.491060  0.350563  1
  Zr  Zr27  1  0.407373  0.908897  0.390093  1
  Zr  Zr28  1  0.908067  0.408199  0.390088  1
  Zr  Zr29  1  0.657146  0.657978  0.390035  1
  Zr  Zr30  1  0.157450  0.158296  0.389757  1
  Zr  Zr31  1  0.240816  0.743371  0.350851  1
  Zr  Zr32  1  0.742436  0.241755  0.350850  1
  Zr  Zr33  1  0.782213  0.532611  0.447609  1
  Zr  Zr34  1  0.281895  0.033085  0.447711  1
  Zr  Zr35  1  0.198812  0.448951  0.486129  1
  Zr  Zr36  1  0.698396  0.949375  0.486094  1
  Zr  Zr37  1  0.531923  0.782900  0.447610  1
  Zr  Zr38  1  0.032391  0.282588  0.447710  1
  Zr  Zr39  1  0.948782  0.698987  0.486093  1
  Zr  Zr40  1  0.448356  0.199407  0.486131  1
  Zr  Zr41  1  0.656673  0.657217  0.505323  1
  Zr  Zr42  1  0.323873  0.324607  0.428027  1
  Zr  Zr43  1  0.240535  0.740763  0.466822  1
  Zr  Zr44  1  0.740120  0.241179  0.466824  1
  Zr  Zr45  1  0.490218  0.490859  0.466665  1
  Zr  Zr46  1  0.990305  0.990951  0.466966  1
  Zr  Zr47  1  0.074487  0.574263  0.428244  1
  Zr  Zr48  1  0.573532  0.075221  0.428247  1
  Zr  Zr49  1  0.614779  0.365670  0.524716  1
  Zr  Zr50  1  0.115191  0.865231  0.524744  1
  Zr  Zr51  1  0.031126  0.282072  0.563292  1
  Zr  Zr52  1  0.531510  0.781564  0.563199  1
  Zr  Zr53  1  0.365170  0.615277  0.524715  1
  Zr  Zr54  1  0.864730  0.115693  0.524746  1
  Zr  Zr55  1  0.781159  0.531914  0.563201  1
  Zr  Zr56  1  0.281659  0.031537  0.563291  1
  Zr  Zr57  1  0.489684  0.490045  0.582795  1
  Zr  Zr58  1  0.156764  0.157317  0.505550  1
  Zr  Zr59  1  0.073495  0.573493  0.543959  1
  Zr  Zr60  1  0.573041  0.073947  0.543960  1
  Zr  Zr61  1  0.323253  0.323707  0.544119  1
  Zr  Zr62  1  0.823167  0.823615  0.543788  1
  Zr  Zr63  1  0.906762  0.407321  0.505436  1
  Zr  Zr64  1  0.406772  0.907310  0.505436  1
  Zr  Zr65  1  0.447838  0.198405  0.601970  1
  Zr  Zr66  1  0.947822  0.698106  0.601487  1
  Zr  Zr67  1  0.863936  0.115140  0.640367  1
  Zr  Zr68  1  0.364691  0.614634  0.641133  1
  Zr  Zr69  1  0.198098  0.448151  0.601970  1
  Zr  Zr70  1  0.697807  0.948125  0.601487  1
  Zr  Zr71  1  0.614415  0.364910  0.641131  1
  Zr  Zr72  1  0.114920  0.864144  0.640363  1
  Zr  Zr73  1  0.320710  0.320863  0.660143  1
  Zr  Zr74  1  0.989517  0.989875  0.582491  1
  Zr  Zr75  1  0.905541  0.407043  0.621135  1
  Zr  Zr76  1  0.406772  0.905805  0.621127  1
  Zr  Zr77  1  0.155802  0.156090  0.620777  1
  Zr  Zr78  1  0.655651  0.655923  0.621142  1
  Zr  Zr79  1  0.739147  0.240551  0.582711  1
  Zr  Zr80  1  0.240193  0.739501  0.582708  1
  Zr  Zr81  1  0.282077  0.028450  0.678679  1
  Zr  Zr82  1  0.778907  0.531041  0.679731  1
  Zr  Zr83  1  0.693937  0.941861  0.715886  1
  Zr  Zr84  1  0.191289  0.443453  0.716778  1
  Zr  Zr85  1  0.028320  0.282224  0.678699  1
  Zr  Zr86  1  0.530887  0.779067  0.679728  1
  Zr  Zr87  1  0.443469  0.191188  0.716773  1
  Zr  Zr88  1  0.941926  0.693869  0.715888  1
  Zr  Zr89  1  0.152194  0.152039  0.732746  1
  Zr  Zr90  1  0.822679  0.822818  0.658941  1
  Zr  Zr91  1  0.739854  0.234391  0.699061  1
  Zr  Zr92  1  0.234320  0.739960  0.699064  1
  Zr  Zr93  1  0.984834  0.984908  0.697910  1
  Zr  Zr94  1  0.484884  0.484959  0.698367  1
  Zr  Zr95  1  0.574422  0.073148  0.659271  1
  Zr  Zr96  1  0.073007  0.574565  0.659274  1
