# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19871377
_cell_length_b   15.83186027
_cell_length_c   49.89805045
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.16493545
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr48
_cell_volume   2513.82381129
_cell_formula_units_Z   48
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  0.966375  0.077340  0.305718  1
  Zr  Zr2  1  0.804413  0.401303  0.324570  1
  Zr  Zr3  1  0.128967  0.752901  0.288694  1
  Zr  Zr4  1  0.552349  0.905873  0.315713  1
  Zr  Zr5  1  0.875544  0.260831  0.280934  1
  Zr  Zr6  1  0.715962  0.579941  0.297748  1
  Zr  Zr7  1  0.482140  0.045838  0.361718  1
  Zr  Zr8  1  0.320598  0.368887  0.380696  1
  Zr  Zr9  1  0.643485  0.723475  0.343693  1
  Zr  Zr10  1  0.068279  0.873940  0.371809  1
  Zr  Zr11  1  0.391179  0.228495  0.335030  1
  Zr  Zr12  1  0.230088  0.550733  0.353292  1
  Zr  Zr13  1  0.997730  0.014563  0.417447  1
  Zr  Zr14  1  0.836306  0.337368  0.436177  1
  Zr  Zr15  1  0.159228  0.691704  0.399081  1
  Zr  Zr16  1  0.584005  0.842325  0.427450  1
  Zr  Zr17  1  0.907045  0.196357  0.390437  1
  Zr  Zr18  1  0.745488  0.519489  0.408967  1
  Zr  Zr19  1  0.513392  0.983102  0.473113  1
  Zr  Zr20  1  0.351938  0.305972  0.491738  1
  Zr  Zr21  1  0.674844  0.660275  0.454658  1
  Zr  Zr22  1  0.099666  0.810836  0.483078  1
  Zr  Zr23  1  0.422606  0.165046  0.446028  1
  Zr  Zr24  1  0.261121  0.487997  0.464601  1
  Zr  Zr25  1  0.029042  0.951638  0.528745  1
  Zr  Zr26  1  0.867557  0.274589  0.547319  1
  Zr  Zr27  1  0.190498  0.628799  0.510268  1
  Zr  Zr28  1  0.615319  0.779360  0.538688  1
  Zr  Zr29  1  0.938225  0.133663  0.501609  1
  Zr  Zr30  1  0.776772  0.456533  0.520233  1
  Zr  Zr31  1  0.544675  0.920146  0.584379  1
  Zr  Zr32  1  0.383119  0.243278  0.602910  1
  Zr  Zr33  1  0.706158  0.597310  0.565897  1
  Zr  Zr34  1  0.130935  0.747931  0.594266  1
  Zr  Zr35  1  0.453858  0.102267  0.557169  1
  Zr  Zr36  1  0.292434  0.425072  0.575900  1
  Zr  Zr37  1  0.060075  0.888902  0.640055  1
  Zr  Zr38  1  0.898984  0.211140  0.658316  1
  Zr  Zr39  1  0.221885  0.565695  0.621538  1
  Zr  Zr40  1  0.646678  0.716160  0.649654  1
  Zr  Zr41  1  0.969566  0.070748  0.612650  1
  Zr  Zr42  1  0.808024  0.393797  0.631628  1
  Zr  Zr43  1  0.574202  0.859695  0.695598  1
  Zr  Zr44  1  0.414619  0.178804  0.712412  1
  Zr  Zr45  1  0.737814  0.533762  0.677634  1
  Zr  Zr46  1  0.161197  0.686734  0.704653  1
  Zr  Zr47  1  0.485750  0.038332  0.668776  1
  Zr  Zr48  1  0.323789  0.362295  0.687628  1
