# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19467444
_cell_length_b   13.47320505
_cell_length_c   48.01530861
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.13363051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr40
_cell_volume   2051.8760905
_cell_formula_units_Z   40
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  0.519066  0.970075  0.314290  1
  Zr  Zr2  1  0.234342  0.539796  0.291532  1
  Zr  Zr3  1  0.119151  0.771232  0.296341  1
  Zr  Zr4  1  0.833013  0.343764  0.274308  1
  Zr  Zr5  1  0.084818  0.838579  0.359479  1
  Zr  Zr6  1  0.802517  0.403632  0.336499  1
  Zr  Zr7  1  0.683925  0.641433  0.342016  1
  Zr  Zr8  1  0.402579  0.205132  0.317642  1
  Zr  Zr9  1  0.650346  0.707372  0.405446  1
  Zr  Zr10  1  0.367695  0.272844  0.382272  1
  Zr  Zr11  1  0.249570  0.510035  0.386828  1
  Zr  Zr12  1  0.966587  0.076196  0.364386  1
  Zr  Zr13  1  0.215906  0.576012  0.450832  1
  Zr  Zr14  1  0.933072  0.141799  0.428019  1
  Zr  Zr15  1  0.814816  0.379278  0.432175  1
  Zr  Zr16  1  0.532088  0.944803  0.409495  1
  Zr  Zr17  1  0.781170  0.445229  0.496277  1
  Zr  Zr18  1  0.498455  0.010774  0.473542  1
  Zr  Zr19  1  0.379972  0.248679  0.477720  1
  Zr  Zr20  1  0.097250  0.814223  0.455073  1
  Zr  Zr21  1  0.346511  0.314299  0.541699  1
  Zr  Zr22  1  0.063789  0.879844  0.519052  1
  Zr  Zr23  1  0.945306  0.117748  0.523230  1
  Zr  Zr24  1  0.662591  0.683293  0.500495  1
  Zr  Zr25  1  0.911673  0.183720  0.587277  1
  Zr  Zr26  1  0.628945  0.749244  0.564597  1
  Zr  Zr27  1  0.510689  0.986724  0.568753  1
  Zr  Zr28  1  0.227855  0.552511  0.545940  1
  Zr  Zr29  1  0.477174  0.052327  0.632386  1
  Zr  Zr30  1  0.194191  0.618488  0.609944  1
  Zr  Zr31  1  0.076066  0.855679  0.614500  1
  Zr  Zr32  1  0.793415  0.421151  0.591326  1
  Zr  Zr33  1  0.041182  0.923391  0.679130  1
  Zr  Zr34  1  0.759836  0.487090  0.654756  1
  Zr  Zr35  1  0.641244  0.724891  0.660272  1
  Zr  Zr36  1  0.358943  0.289943  0.637293  1
  Zr  Zr37  1  0.610748  0.784759  0.722464  1
  Zr  Zr38  1  0.324610  0.357291  0.700431  1
  Zr  Zr39  1  0.209419  0.588727  0.705240  1
  Zr  Zr40  1  0.924695  0.158447  0.682481  1
