# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.20601872
_cell_length_b   13.57272360
_cell_length_c   51.46232043
_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   2239.3523046
_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  0.534996  0.976278  0.304987  1
  Zr  Zr2  1  0.534996  0.345289  0.276774  1
  Zr  Zr3  1  0.534996  0.721273  0.249183  1
  Zr  Zr4  1  0.034996  0.140168  0.272421  1
  Zr  Zr5  1  0.034996  0.551762  0.279857  1
  Zr  Zr6  1  0.034996  0.923905  0.252741  1
  Zr  Zr7  1  0.534996  0.829457  0.352954  1
  Zr  Zr8  1  0.534996  0.198989  0.324667  1
  Zr  Zr9  1  0.534996  0.608181  0.332162  1
  Zr  Zr10  1  0.034996  0.033830  0.356727  1
  Zr  Zr11  1  0.034996  0.403867  0.328311  1
  Zr  Zr12  1  0.034996  0.773395  0.300298  1
  Zr  Zr13  1  0.534996  0.720725  0.436684  1
  Zr  Zr14  1  0.534996  0.090328  0.408776  1
  Zr  Zr15  1  0.534996  0.460001  0.380665  1
  Zr  Zr16  1  0.034996  0.886297  0.405125  1
  Zr  Zr17  1  0.034996  0.255827  0.377011  1
  Zr  Zr18  1  0.034996  0.664069  0.384474  1
  Zr  Zr19  1  0.534996  0.573088  0.485229  1
  Zr  Zr20  1  0.534996  0.942816  0.457278  1
  Zr  Zr21  1  0.534996  0.312284  0.429274  1
  Zr  Zr22  1  0.034996  0.777264  0.488920  1
  Zr  Zr23  1  0.034996  0.146732  0.460915  1
  Zr  Zr24  1  0.034996  0.516460  0.432964  1
  Zr  Zr25  1  0.534996  0.425479  0.533719  1
  Zr  Zr26  1  0.534996  0.833721  0.541182  1
  Zr  Zr27  1  0.534996  0.203251  0.513068  1
  Zr  Zr28  1  0.034996  0.629547  0.537529  1
  Zr  Zr29  1  0.034996  -0.000780  0.509417  1
  Zr  Zr30  1  0.034996  0.368823  0.481509  1
  Zr  Zr31  1  0.534996  0.316153  0.617896  1
  Zr  Zr32  1  0.534996  0.685681  0.589883  1
  Zr  Zr33  1  0.534996  0.055719  0.561467  1
  Zr  Zr34  1  0.034996  0.481367  0.586032  1
  Zr  Zr35  1  0.034996  0.890559  0.593526  1
  Zr  Zr36  1  0.034996  0.260091  0.565240  1
  Zr  Zr37  1  0.534996  0.165643  0.665452  1
  Zr  Zr38  1  0.534996  0.537786  0.638336  1
  Zr  Zr39  1  0.534996  0.949380  0.645773  1
  Zr  Zr40  1  0.034996  0.368275  0.669011  1
  Zr  Zr41  1  0.034996  0.744259  0.641420  1
  Zr  Zr42  1  0.034996  0.113270  0.613207  1
