# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53021961
_cell_length_b   10.88442678
_cell_length_c   46.36877764
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.80194445
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr52
_cell_volume   2698.46532072
_cell_formula_units_Z   52
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  0.779115  0.182313  0.287013  1
  Zr  Zr2  1  0.025082  0.669034  0.302924  1
  Zr  Zr3  1  0.308891  0.943899  0.279942  1
  Zr  Zr4  1  0.540375  0.425578  0.295515  1
  Zr  Zr5  1  0.264802  0.160158  0.320940  1
  Zr  Zr6  1  0.507038  0.648399  0.337403  1
  Zr  Zr7  1  0.786450  0.911543  0.311412  1
  Zr  Zr8  1  0.028446  0.403348  0.329356  1
  Zr  Zr9  1  0.744747  0.134631  0.354647  1
  Zr  Zr10  1  0.988610  0.623869  0.371976  1
  Zr  Zr11  1  0.276720  0.891973  0.346681  1
  Zr  Zr12  1  0.523645  0.380169  0.363543  1
  Zr  Zr13  1  0.231172  0.112287  0.389973  1
  Zr  Zr14  1  0.474803  0.600241  0.406930  1
  Zr  Zr15  1  0.768165  0.867578  0.381165  1
  Zr  Zr16  1  0.012506  0.355881  0.398445  1
  Zr  Zr17  1  0.718341  0.088523  0.424169  1
  Zr  Zr18  1  0.962600  0.577050  0.441389  1
  Zr  Zr19  1  0.257072  0.844269  0.415641  1
  Zr  Zr20  1  0.501490  0.332999  0.432888  1
  Zr  Zr21  1  0.206400  0.065245  0.458802  1
  Zr  Zr22  1  0.450499  0.553608  0.475996  1
  Zr  Zr23  1  0.745575  0.821079  0.450180  1
  Zr  Zr24  1  0.989761  0.309393  0.467389  1
  Zr  Zr25  1  0.694509  0.041857  0.493290  1
  Zr  Zr26  1  0.938703  0.530265  0.510527  1
  Zr  Zr27  1  0.233859  0.797663  0.484706  1
  Zr  Zr28  1  0.478053  0.286071  0.501943  1
  Zr  Zr29  1  0.182800  0.018535  0.527843  1
  Zr  Zr30  1  0.426987  0.506849  0.545053  1
  Zr  Zr31  1  0.722063  0.774320  0.519236  1
  Zr  Zr32  1  0.966162  0.262683  0.536431  1
  Zr  Zr33  1  0.671071  0.994929  0.562345  1
  Zr  Zr34  1  0.915489  0.483660  0.579591  1
  Zr  Zr35  1  0.209962  0.750878  0.553843  1
  Zr  Zr36  1  0.454221  0.239405  0.571063  1
  Zr  Zr37  1  0.160056  0.972047  0.596788  1
  Zr  Zr38  1  0.404396  0.460350  0.614068  1
  Zr  Zr39  1  0.697758  0.727687  0.588303  1
  Zr  Zr40  1  0.941390  0.215641  0.605259  1
  Zr  Zr41  1  0.648916  0.947759  0.631690  1
  Zr  Zr42  1  0.895841  0.435956  0.648551  1
  Zr  Zr43  1  0.183952  0.704059  0.623257  1
  Zr  Zr44  1  0.427814  0.193297  0.640585  1
  Zr  Zr45  1  0.144116  0.924580  0.665876  1
  Zr  Zr46  1  0.386112  0.416386  0.683820  1
  Zr  Zr47  1  0.665524  0.679529  0.657830  1
  Zr  Zr48  1  0.907760  0.167770  0.674292  1
  Zr  Zr49  1  0.632187  0.902350  0.699717  1
  Zr  Zr50  1  0.863670  0.384029  0.715290  1
  Zr  Zr51  1  0.147480  0.658894  0.692309  1
  Zr  Zr52  1  0.393447  0.145615  0.708219  1
