# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54228478
_cell_length_b   15.71400798
_cell_length_c   46.84236399
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.81345826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr78
_cell_volume   4015.26651119
_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  0.669736  1.002507  0.280470  1
  Zr  Zr2  1  0.508293  0.329319  0.289726  1
  Zr  Zr3  1  0.343001  0.660394  0.300778  1
  Zr  Zr4  1  0.251635  0.164652  0.284462  1
  Zr  Zr5  1  0.088489  0.495029  0.295237  1
  Zr  Zr6  1  0.915962  0.824246  0.305340  1
  Zr  Zr7  1  0.182015  0.987341  0.310094  1
  Zr  Zr8  1  0.017595  0.320506  0.321615  1
  Zr  Zr9  1  0.852781  0.649601  0.332774  1
  Zr  Zr10  1  0.755483  0.155374  0.316243  1
  Zr  Zr11  1  0.588618  0.484972  0.327066  1
  Zr  Zr12  1  0.423449  0.814534  0.338318  1
  Zr  Zr13  1  0.687516  0.978801  0.345264  1
  Zr  Zr14  1  0.520584  0.309151  0.356419  1
  Zr  Zr15  1  0.356437  0.638737  0.367613  1
  Zr  Zr16  1  0.262032  0.143413  0.350642  1
  Zr  Zr17  1  0.096893  0.474170  0.361997  1
  Zr  Zr18  1  0.932712  0.802885  0.373248  1
  Zr  Zr19  1  0.191022  0.967559  0.379350  1
  Zr  Zr20  1  0.025140  0.298037  0.391100  1
  Zr  Zr21  1  0.860415  0.627719  0.402515  1
  Zr  Zr22  1  0.769920  0.132993  0.385425  1
  Zr  Zr23  1  0.604289  0.463004  0.396774  1
  Zr  Zr24  1  0.439605  0.792431  0.408167  1
  Zr  Zr25  1  0.695773  0.957062  0.414224  1
  Zr  Zr26  1  0.530311  0.287125  0.425678  1
  Zr  Zr27  1  0.365672  0.616884  0.437111  1
  Zr  Zr28  1  0.275528  0.122007  0.419875  1
  Zr  Zr29  1  0.110246  0.452060  0.431377  1
  Zr  Zr30  1  0.945484  0.781615  0.442831  1
  Zr  Zr31  1  0.200989  0.946391  0.448761  1
  Zr  Zr32  1  0.035984  0.276211  0.460334  1
  Zr  Zr33  1  0.871101  0.606028  0.471820  1
  Zr  Zr34  1  0.780913  0.111310  0.454596  1
  Zr  Zr35  1  0.615833  0.441159  0.466067  1
  Zr  Zr36  1  0.450952  0.770854  0.477568  1
  Zr  Zr37  1  0.706407  0.935608  0.483477  1
  Zr  Zr38  1  0.541422  0.265396  0.494988  1
  Zr  Zr39  1  0.376495  0.595225  0.506479  1
  Zr  Zr40  1  0.286337  0.100474  0.489217  1
  Zr  Zr41  1  0.121410  0.430302  0.500709  1
  Zr  Zr42  1  0.956426  0.760091  0.512219  1
  Zr  Zr43  1  0.211881  0.924845  0.518129  1
  Zr  Zr44  1  0.046999  0.254540  0.529629  1
  Zr  Zr45  1  0.881920  0.584389  0.541100  1
  Zr  Zr46  1  0.791732  0.089671  0.523877  1
  Zr  Zr47  1  0.626848  0.419488  0.535362  1
  Zr  Zr48  1  0.461844  0.749308  0.546935  1
  Zr  Zr49  1  0.717348  0.914084  0.552865  1
  Zr  Zr50  1  0.552586  0.243639  0.564320  1
  Zr  Zr51  1  0.387304  0.573692  0.575821  1
  Zr  Zr52  1  0.297160  0.078815  0.558585  1
  Zr  Zr53  1  0.132522  0.408574  0.570019  1
  Zr  Zr54  1  0.967059  0.738637  0.581472  1
  Zr  Zr55  1  0.223227  0.903268  0.587529  1
  Zr  Zr56  1  0.058543  0.232695  0.598923  1
  Zr  Zr57  1  0.892913  0.562706  0.610271  1
  Zr  Zr58  1  0.802418  0.067980  0.593182  1
  Zr  Zr59  1  0.637693  0.397662  0.604597  1
  Zr  Zr60  1  0.471810  0.728140  0.616346  1
  Zr  Zr61  1  0.730120  0.892814  0.622448  1
  Zr  Zr62  1  0.565939  0.221529  0.633700  1
  Zr  Zr63  1  0.400800  0.552286  0.645055  1
  Zr  Zr64  1  0.306395  0.056962  0.628084  1
  Zr  Zr65  1  0.142248  0.386548  0.639277  1
  Zr  Zr66  1  0.975316  0.716898  0.650432  1
  Zr  Zr67  1  0.239384  0.881165  0.657378  1
  Zr  Zr68  1  0.074214  0.210727  0.668631  1
  Zr  Zr69  1  0.907349  0.540325  0.679454  1
  Zr  Zr70  1  0.810051  0.046098  0.662922  1
  Zr  Zr71  1  0.645238  0.375193  0.674082  1
  Zr  Zr72  1  0.480817  0.708358  0.685602  1
  Zr  Zr73  1  0.746870  0.871453  0.690356  1
  Zr  Zr74  1  0.574344  0.200670  0.700460  1
  Zr  Zr75  1  0.411197  0.531047  0.711234  1
  Zr  Zr76  1  0.319832  0.035304  0.694918  1
  Zr  Zr77  1  0.154539  0.366380  0.705970  1
  Zr  Zr78  1  0.993096  0.693192  0.715226  1
