# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55302569
_cell_length_b   15.82051362
_cell_length_c   46.86086387
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.14204804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr78
_cell_volume   4052.47908402
_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  0.752162  0.162508  0.282427  1
  Zr  Zr2  1  0.917504  0.494681  0.293563  1
  Zr  Zr3  1  0.087290  0.823070  0.304287  1
  Zr  Zr4  1  0.341003  0.996980  0.278040  1
  Zr  Zr5  1  0.501730  0.328919  0.287873  1
  Zr  Zr6  1  0.664053  0.660584  0.299008  1
  Zr  Zr7  1  0.249574  0.154284  0.315835  1
  Zr  Zr8  1  0.414499  0.484055  0.326858  1
  Zr  Zr9  1  0.580623  0.813603  0.338518  1
  Zr  Zr10  1  0.831959  0.987574  0.310020  1
  Zr  Zr11  1  0.994368  0.318854  0.321203  1
  Zr  Zr12  1  0.158733  0.648933  0.332615  1
  Zr  Zr13  1  0.744735  0.143155  0.350561  1
  Zr  Zr14  1  0.909687  0.472935  0.361796  1
  Zr  Zr15  1  0.074134  0.802117  0.373361  1
  Zr  Zr16  1  0.325266  0.978047  0.345022  1
  Zr  Zr17  1  0.488895  0.308242  0.356153  1
  Zr  Zr18  1  0.653001  0.637597  0.367493  1
  Zr  Zr19  1  0.239276  0.132375  0.385129  1
  Zr  Zr20  1  0.404403  0.462165  0.396427  1
  Zr  Zr21  1  0.568989  0.791691  0.407948  1
  Zr  Zr22  1  0.819079  0.967117  0.379388  1
  Zr  Zr23  1  0.983333  0.297319  0.390739  1
  Zr  Zr24  1  0.147719  0.626875  0.402164  1
  Zr  Zr25  1  0.734015  0.121579  0.419501  1
  Zr  Zr26  1  0.899050  0.451399  0.430903  1
  Zr  Zr27  1  0.063735  0.781059  0.442443  1
  Zr  Zr28  1  0.313138  0.956564  0.413794  1
  Zr  Zr29  1  0.477856  0.286572  0.425208  1
  Zr  Zr30  1  0.642436  0.616232  0.436633  1
  Zr  Zr31  1  0.228759  0.110890  0.454068  1
  Zr  Zr32  1  0.393659  0.440663  0.465484  1
  Zr  Zr33  1  0.558394  0.770365  0.476986  1
  Zr  Zr34  1  0.807578  0.945950  0.448318  1
  Zr  Zr35  1  0.972351  0.275779  0.459769  1
  Zr  Zr36  1  0.137087  0.605501  0.471215  1
  Zr  Zr37  1  0.723393  0.100184  0.488573  1
  Zr  Zr38  1  0.888240  0.429917  0.500010  1
  Zr  Zr39  1  0.053028  0.759727  0.511501  1
  Zr  Zr40  1  0.302157  0.935261  0.482811  1
  Zr  Zr41  1  0.466945  0.265071  0.494301  1
  Zr  Zr42  1  0.631793  0.594804  0.505738  1
  Zr  Zr43  1  0.218098  0.089486  0.523097  1
  Zr  Zr44  1  0.382834  0.419208  0.534543  1
  Zr  Zr45  1  0.547607  0.749037  0.545994  1
  Zr  Zr46  1  0.796791  0.924623  0.517326  1
  Zr  Zr47  1  0.961526  0.254325  0.528828  1
  Zr  Zr48  1  0.126426  0.584097  0.540244  1
  Zr  Zr49  1  0.712749  0.078756  0.557678  1
  Zr  Zr50  1  0.877329  0.408415  0.569104  1
  Zr  Zr51  1  0.042047  0.738424  0.580518  1
  Zr  Zr52  1  0.291450  0.913928  0.551869  1
  Zr  Zr53  1  0.456135  0.243589  0.563409  1
  Zr  Zr54  1  0.621170  0.573408  0.574811  1
  Zr  Zr55  1  0.207466  0.068112  0.592148  1
  Zr  Zr56  1  0.371852  0.397668  0.603572  1
  Zr  Zr57  1  0.536106  0.727870  0.614924  1
  Zr  Zr58  1  0.786196  0.903296  0.586363  1
  Zr  Zr59  1  0.950782  0.232822  0.597884  1
  Zr  Zr60  1  0.115909  0.562613  0.609183  1
  Zr  Zr61  1  0.702184  0.057390  0.626819  1
  Zr  Zr62  1  0.866290  0.386745  0.638158  1
  Zr  Zr63  1  0.029919  0.716940  0.649290  1
  Zr  Zr64  1  0.281051  0.892871  0.620950  1
  Zr  Zr65  1  0.445498  0.222052  0.632515  1
  Zr  Zr66  1  0.610450  0.551832  0.643751  1
  Zr  Zr67  1  0.196452  0.046054  0.661696  1
  Zr  Zr68  1  0.360817  0.376133  0.673109  1
  Zr  Zr69  1  0.523226  0.707414  0.684292  1
  Zr  Zr70  1  0.774562  0.881384  0.655793  1
  Zr  Zr71  1  0.940686  0.210932  0.667454  1
  Zr  Zr72  1  0.105611  0.540704  0.678477  1
  Zr  Zr73  1  0.691132  0.034404  0.695304  1
  Zr  Zr74  1  0.853455  0.366068  0.706438  1
  Zr  Zr75  1  0.014182  0.698007  0.716271  1
  Zr  Zr76  1  0.267895  0.871917  0.690025  1
  Zr  Zr77  1  0.437681  0.200306  0.700749  1
  Zr  Zr78  1  0.603023  0.532480  0.711884  1
