# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13456369
_cell_length_b   16.79649469
_cell_length_c   50.94286822
_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   Zr72
_cell_volume   3537.78744216
_cell_formula_units_Z   72
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  0.048770  0.665830  0.307582  1
  Zr  Zr2  1  0.048770  0.434266  0.260322  1
  Zr  Zr3  1  0.048770  0.054209  0.282035  1
  Zr  Zr4  1  0.548770  0.554209  0.282035  1
  Zr  Zr5  1  0.548770  0.165830  0.307582  1
  Zr  Zr6  1  0.548770  0.934266  0.260322  1
  Zr  Zr7  1  0.548770  0.745886  0.271253  1
  Zr  Zr8  1  0.548770  0.360069  0.295914  1
  Zr  Zr9  1  0.548770  0.974979  0.320962  1
  Zr  Zr10  1  0.048770  0.474979  0.320962  1
  Zr  Zr11  1  0.048770  0.245886  0.271253  1
  Zr  Zr12  1  0.048770  0.860069  0.295914  1
  Zr  Zr13  1  0.048770  0.513379  0.385181  1
  Zr  Zr14  1  0.048770  0.281646  0.333620  1
  Zr  Zr15  1  0.048770  0.897864  0.359765  1
  Zr  Zr16  1  0.548770  0.397864  0.359765  1
  Zr  Zr17  1  0.548770  0.013379  0.385181  1
  Zr  Zr18  1  0.548770  0.781646  0.333620  1
  Zr  Zr19  1  0.548770  0.590337  0.346274  1
  Zr  Zr20  1  0.548770  0.205435  0.372376  1
  Zr  Zr21  1  0.548770  0.820680  0.398109  1
  Zr  Zr22  1  0.048770  0.320680  0.398109  1
  Zr  Zr23  1  0.048770  0.090337  0.346274  1
  Zr  Zr24  1  0.048770  0.705435  0.372376  1
  Zr  Zr25  1  0.048770  0.358939  0.462459  1
  Zr  Zr26  1  0.048770  0.128392  0.410912  1
  Zr  Zr27  1  0.048770  0.743643  0.436715  1
  Zr  Zr28  1  0.548770  0.243643  0.436715  1
  Zr  Zr29  1  0.548770  0.858939  0.462459  1
  Zr  Zr30  1  0.548770  0.628392  0.410912  1
  Zr  Zr31  1  0.548770  0.436095  0.423861  1
  Zr  Zr32  1  0.548770  0.051338  0.449567  1
  Zr  Zr33  1  0.548770  0.666548  0.475319  1
  Zr  Zr34  1  0.048770  0.166548  0.475319  1
  Zr  Zr35  1  0.048770  0.936095  0.423861  1
  Zr  Zr36  1  0.048770  0.551338  0.449567  1
  Zr  Zr37  1  0.048770  0.204670  0.539655  1
  Zr  Zr38  1  0.048770  0.974217  0.488198  1
  Zr  Zr39  1  0.048770  0.589427  0.513950  1
  Zr  Zr40  1  0.548770  0.089427  0.513950  1
  Zr  Zr41  1  0.548770  0.704670  0.539655  1
  Zr  Zr42  1  0.548770  0.474217  0.488198  1
  Zr  Zr43  1  0.548770  0.281826  0.501058  1
  Zr  Zr44  1  0.548770  0.897122  0.526802  1
  Zr  Zr45  1  0.548770  0.512373  0.552604  1
  Zr  Zr46  1  0.048770  0.012373  0.552604  1
  Zr  Zr47  1  0.048770  0.781826  0.501058  1
  Zr  Zr48  1  0.048770  0.397122  0.526802  1
  Zr  Zr49  1  0.048770  0.050428  0.617243  1
  Zr  Zr50  1  0.048770  0.820085  0.565407  1
  Zr  Zr51  1  0.048770  0.435330  0.591141  1
  Zr  Zr52  1  0.548770  0.935330  0.591141  1
  Zr  Zr53  1  0.548770  0.550428  0.617243  1
  Zr  Zr54  1  0.548770  0.320085  0.565407  1
  Zr  Zr55  1  0.548770  0.127386  0.578336  1
  Zr  Zr56  1  0.548770  0.742901  0.603751  1
  Zr  Zr57  1  0.548770  0.359119  0.629897  1
  Zr  Zr58  1  0.048770  0.859119  0.629897  1
  Zr  Zr59  1  0.048770  0.627386  0.578336  1
  Zr  Zr60  1  0.048770  0.242901  0.603751  1
  Zr  Zr61  1  0.048770  0.894879  0.692264  1
  Zr  Zr62  1  0.048770  0.665785  0.642554  1
  Zr  Zr63  1  0.048770  0.280696  0.667603  1
  Zr  Zr64  1  0.548770  0.780696  0.667603  1
  Zr  Zr65  1  0.548770  0.394879  0.692264  1
  Zr  Zr66  1  0.548770  0.165785  0.642554  1
  Zr  Zr67  1  0.548770  0.974935  0.655935  1
  Zr  Zr68  1  0.548770  0.586556  0.681482  1
  Zr  Zr69  1  0.548770  0.206499  0.703194  1
  Zr  Zr70  1  0.048770  0.706499  0.703194  1
  Zr  Zr71  1  0.048770  0.474935  0.655935  1
  Zr  Zr72  1  0.048770  0.086556  0.681482  1
