# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18581744
_cell_length_b   13.34065301
_cell_length_c   48.05936424
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.92184503
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr40
_cell_volume   2027.67820634
_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  0.412070  0.810129  0.281670  1
  Zr  Zr2  1  0.127379  0.240094  0.301974  1
  Zr  Zr3  1  0.528187  0.042766  0.285065  1
  Zr  Zr4  1  0.243954  0.474384  0.306276  1
  Zr  Zr5  1  0.842571  0.670854  0.323415  1
  Zr  Zr6  1  0.561021  0.107315  0.346975  1
  Zr  Zr7  1  0.962206  0.910610  0.329415  1
  Zr  Zr8  1  0.678961  0.343855  0.351020  1
  Zr  Zr9  1  0.277239  0.539805  0.369148  1
  Zr  Zr10  1  0.994343  0.973796  0.392998  1
  Zr  Zr11  1  0.395268  0.776502  0.373976  1
  Zr  Zr12  1  0.112957  0.211615  0.396922  1
  Zr  Zr13  1  0.711293  0.407551  0.415280  1
  Zr  Zr14  1  0.427750  0.840364  0.438251  1
  Zr  Zr15  1  0.829443  0.644532  0.419415  1
  Zr  Zr16  1  0.546729  0.078923  0.442607  1
  Zr  Zr17  1  0.145063  0.274831  0.461116  1
  Zr  Zr18  1  0.861590  0.707778  0.483854  1
  Zr  Zr19  1  0.263486  0.512315  0.465208  1
  Zr  Zr20  1  0.980258  0.945730  0.488061  1
  Zr  Zr21  1  0.578733  0.141915  0.506767  1
  Zr  Zr22  1  0.295504  0.575329  0.529620  1
  Zr  Zr23  1  0.697401  0.379866  0.510973  1
  Zr  Zr24  1  0.413927  0.812814  0.533711  1
  Zr  Zr25  1  0.012262  0.008721  0.552220  1
  Zr  Zr26  1  0.729548  0.443113  0.575412  1
  Zr  Zr27  1  0.131240  0.247280  0.556576  1
  Zr  Zr28  1  0.847698  0.680094  0.579547  1
  Zr  Zr29  1  0.446034  0.876030  0.597905  1
  Zr  Zr30  1  0.163723  0.311143  0.620851  1
  Zr  Zr31  1  0.564647  0.113848  0.601830  1
  Zr  Zr32  1  0.281751  0.547840  0.625680  1
  Zr  Zr33  1  0.880030  0.743789  0.643807  1
  Zr  Zr34  1  0.596784  0.177035  0.665412  1
  Zr  Zr35  1  0.997970  0.980330  0.647852  1
  Zr  Zr36  1  0.716419  0.416790  0.671412  1
  Zr  Zr37  1  0.315037  0.613260  0.688551  1
  Zr  Zr38  1  0.030804  0.044879  0.709762  1
  Zr  Zr39  1  0.431611  0.847551  0.692853  1
  Zr  Zr40  1  0.146921  0.277516  0.713157  1
