# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28722417
_cell_length_b   11.72477594
_cell_length_c   53.89150540
_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   2077.08461784
_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  1.088628  0.031848  0.236640  1
  Zr  Zr2  1  1.088628  0.639894  0.281847  1
  Zr  Zr3  1  1.088628  0.297767  0.244486  1
  Zr  Zr4  1  0.588628  0.138306  0.281648  1
  Zr  Zr5  1  0.588628  0.798088  0.244431  1
  Zr  Zr6  1  0.588628  0.532071  0.236854  1
  Zr  Zr7  1  1.088628  0.911315  0.289633  1
  Zr  Zr8  1  1.088628  0.521885  0.335371  1
  Zr  Zr9  1  1.088628  0.246271  0.325724  1
  Zr  Zr10  1  0.588628  0.020584  0.336267  1
  Zr  Zr11  1  0.588628  0.751425  0.326442  1
  Zr  Zr12  1  0.588628  0.410546  0.289624  1
  Zr  Zr13  1  1.088628  0.857605  0.371912  1
  Zr  Zr14  1  1.088628  0.462989  0.408604  1
  Zr  Zr15  1  1.088628  0.130021  0.382617  1
  Zr  Zr16  1  0.588628  0.954697  0.415584  1
  Zr  Zr17  1  0.588628  0.637491  0.380225  1
  Zr  Zr18  1  0.588628  0.351133  0.368749  1
  Zr  Zr19  1  1.088628  0.732522  0.429658  1
  Zr  Zr20  1  1.088628  0.338187  0.478395  1
  Zr  Zr21  1  1.088628  0.069772  0.453859  1
  Zr  Zr22  1  0.588628  0.859358  0.476155  1
  Zr  Zr23  1  0.588628  0.522107  0.451953  1
  Zr  Zr24  1  0.588628  0.253692  0.427418  1
  Zr  Zr25  1  1.088628  0.637183  0.490228  1
  Zr  Zr26  1  1.088628  0.240747  0.537064  1
  Zr  Zr27  1  1.088628  0.954389  0.525588  1
  Zr  Zr28  1  0.588628  0.734274  0.533901  1
  Zr  Zr29  1  0.588628  0.461859  0.523196  1
  Zr  Zr30  1  0.588628  0.128891  0.497209  1
  Zr  Zr31  1  1.088628  0.571296  0.569546  1
  Zr  Zr32  1  1.088628  0.181334  0.616189  1
  Zr  Zr33  1  1.088628  0.840455  0.579371  1
  Zr  Zr34  1  0.588628  0.680565  0.616180  1
  Zr  Zr35  1  0.588628  0.345609  0.580089  1
  Zr  Zr36  1  0.588628  0.069994  0.570442  1
  Zr  Zr37  1  1.088628  0.453574  0.624165  1
  Zr  Zr38  1  1.088628  0.059808  0.668959  1
  Zr  Zr39  1  1.088628  0.793791  0.661382  1
  Zr  Zr40  1  0.588628  0.560032  0.669173  1
  Zr  Zr41  1  0.588628  0.294113  0.661327  1
  Zr  Zr42  1  0.588628  0.951986  0.623966  1
