# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13150140
_cell_length_b   8.47755931
_cell_length_c   47.81372914
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr42
_cell_volume   2080.02189218
_cell_formula_units_Z   42
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  0.753522  0.146845  0.281622  1
  Zr  Zr2  1  0.753522  0.792919  0.301192  1
  Zr  Zr3  1  0.753522  0.439434  0.323163  1
  Zr  Zr4  1  0.253522  0.219740  0.315768  1
  Zr  Zr5  1  0.253522  0.935509  0.275123  1
  Zr  Zr6  1  0.253522  0.574898  0.294548  1
  Zr  Zr7  1  0.753522  0.079727  0.345801  1
  Zr  Zr8  1  0.753522  0.720802  0.367947  1
  Zr  Zr9  1  0.753522  0.363572  0.390365  1
  Zr  Zr10  1  0.253522  0.146881  0.382850  1
  Zr  Zr11  1  0.253522  0.860290  0.338079  1
  Zr  Zr12  1  0.253522  0.503944  0.360147  1
  Zr  Zr13  1  0.753522  0.005911  0.412632  1
  Zr  Zr14  1  0.753522  0.648824  0.434962  1
  Zr  Zr15  1  0.753522  0.291571  0.457315  1
  Zr  Zr16  1  0.253522  0.075150  0.449710  1
  Zr  Zr17  1  0.253522  0.789493  0.405026  1
  Zr  Zr18  1  0.253522  0.432515  0.427331  1
  Zr  Zr19  1  0.753522  0.934326  0.479634  1
  Zr  Zr20  1  0.753522  0.577098  0.501966  1
  Zr  Zr21  1  0.753522  0.219928  0.524294  1
  Zr  Zr22  1  0.253522  1.003558  0.516664  1
  Zr  Zr23  1  0.253522  0.717955  0.472004  1
  Zr  Zr24  1  0.253522  0.360786  0.494331  1
  Zr  Zr25  1  0.753522  0.862734  0.546587  1
  Zr  Zr26  1  0.753522  0.505369  0.568967  1
  Zr  Zr27  1  0.753522  0.148391  0.591272  1
  Zr  Zr28  1  0.253522  0.931973  0.583665  1
  Zr  Zr29  1  0.253522  0.646313  0.538982  1
  Zr  Zr30  1  0.253522  0.289060  0.561335  1
  Zr  Zr31  1  0.753522  0.791003  0.613447  1
  Zr  Zr32  1  0.753522  0.433940  0.636150  1
  Zr  Zr33  1  0.753522  0.077594  0.658218  1
  Zr  Zr34  1  0.253522  0.858156  0.650497  1
  Zr  Zr35  1  0.253522  0.574312  0.605932  1
  Zr  Zr36  1  0.253522  0.217082  0.628351  1
  Zr  Zr37  1  0.753522  0.718144  0.680529  1
  Zr  Zr38  1  0.753522  0.362986  0.701749  1
  Zr  Zr39  1  0.753522  1.002375  0.721174  1
  Zr  Zr40  1  0.253522  0.791039  0.714675  1
  Zr  Zr41  1  0.253522  0.498450  0.673135  1
  Zr  Zr42  1  0.253522  0.144965  0.695105  1
