# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21314398
_cell_length_b   13.35242134
_cell_length_c   51.32599667
_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   2202.05218291
_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  0.558592  0.274040  0.310810  1
  Zr  Zr2  1  0.558592  0.018581  0.257332  1
  Zr  Zr3  1  0.558592  0.644112  0.282806  1
  Zr  Zr4  1  1.058592  0.440086  0.279077  1
  Zr  Zr5  1  1.058592  0.219759  0.259797  1
  Zr  Zr6  1  1.058592  0.847997  0.285759  1
  Zr  Zr7  1  0.558592  0.125440  0.359582  1
  Zr  Zr8  1  0.558592  0.902725  0.337922  1
  Zr  Zr9  1  0.558592  0.495770  0.331029  1
  Zr  Zr10  1  1.058592  0.329230  0.362683  1
  Zr  Zr11  1  1.058592  0.070936  0.307861  1
  Zr  Zr12  1  1.058592  0.699270  0.334520  1
  Zr  Zr13  1  0.558592  0.013370  0.442830  1
  Zr  Zr14  1  0.558592  0.754407  0.386886  1
  Zr  Zr15  1  0.558592  0.384039  0.414945  1
  Zr  Zr16  1  1.058592  0.180453  0.411650  1
  Zr  Zr17  1  1.058592  0.958035  0.390415  1
  Zr  Zr18  1  1.058592  0.550795  0.383424  1
  Zr  Zr19  1  0.558592  0.864839  0.491751  1
  Zr  Zr20  1  0.558592  0.605893  0.435847  1
  Zr  Zr21  1  0.558592  0.235431  0.463868  1
  Zr  Zr22  1  1.058592  0.068553  0.495233  1
  Zr  Zr23  1  1.058592  0.809607  0.439329  1
  Zr  Zr24  1  1.058592  0.439015  0.467212  1
  Zr  Zr25  1  0.558592  0.716411  0.540664  1
  Zr  Zr26  1  0.558592  0.493993  0.519429  1
  Zr  Zr27  1  0.558592  0.123651  0.547655  1
  Zr  Zr28  1  1.058592  0.920040  0.544193  1
  Zr  Zr29  1  1.058592  0.661076  0.488249  1
  Zr  Zr30  1  1.058592  0.290407  0.516135  1
  Zr  Zr31  1  0.558592  0.603510  0.623219  1
  Zr  Zr32  1  0.558592  0.345216  0.568397  1
  Zr  Zr33  1  0.558592  0.975176  0.596559  1
  Zr  Zr34  1  1.058592  0.771721  0.593157  1
  Zr  Zr35  1  1.058592  0.549006  0.571498  1
  Zr  Zr36  1  1.058592  0.178676  0.600050  1
  Zr  Zr37  1  0.558592  0.454687  0.671282  1
  Zr  Zr38  1  0.558592  0.234360  0.652002  1
  Zr  Zr39  1  0.558592  0.826450  0.645321  1
  Zr  Zr40  1  1.058592  0.655865  0.673748  1
  Zr  Zr41  1  1.058592  0.400406  0.620270  1
  Zr  Zr42  1  1.058592  0.030334  0.648273  1
