# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43290340
_cell_length_b   14.27879172
_cell_length_c   46.92388992
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr84
_cell_volume   4201.01564477
_cell_formula_units_Z   84
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  0.126353  0.918018  0.322389  1
  Zr  Zr2  1  0.812206  0.289435  0.278971  1
  Zr  Zr3  1  0.967885  0.600675  0.298882  1
  Zr  Zr4  1  0.812206  0.789435  0.278971  1
  Zr  Zr5  1  0.967885  0.100675  0.298882  1
  Zr  Zr6  1  0.126353  0.418018  0.322389  1
  Zr  Zr7  1  0.312206  0.789435  0.278971  1
  Zr  Zr8  1  0.467885  0.100675  0.298882  1
  Zr  Zr9  1  0.626353  0.418018  0.322389  1
  Zr  Zr10  1  0.626353  0.918018  0.322389  1
  Zr  Zr11  1  0.312206  0.289435  0.278971  1
  Zr  Zr12  1  0.467885  0.600675  0.298882  1
  Zr  Zr13  1  0.598743  0.863669  0.388675  1
  Zr  Zr14  1  0.283489  0.232528  0.343406  1
  Zr  Zr15  1  0.441492  0.548887  0.366201  1
  Zr  Zr16  1  0.283489  0.732528  0.343406  1
  Zr  Zr17  1  0.441492  0.048887  0.366201  1
  Zr  Zr18  1  0.598743  0.363669  0.388675  1
  Zr  Zr19  1  0.783489  0.732528  0.343406  1
  Zr  Zr20  1  0.941492  0.048887  0.366201  1
  Zr  Zr21  1  0.098743  0.363669  0.388675  1
  Zr  Zr22  1  0.098743  0.863669  0.388675  1
  Zr  Zr23  1  0.783489  0.232528  0.343406  1
  Zr  Zr24  1  0.941492  0.548887  0.366201  1
  Zr  Zr25  1  0.071795  0.810638  0.455351  1
  Zr  Zr26  1  0.756520  0.179520  0.410735  1
  Zr  Zr27  1  0.914223  0.495205  0.433089  1
  Zr  Zr28  1  0.756520  0.679520  0.410735  1
  Zr  Zr29  1  0.914223  0.995205  0.433089  1
  Zr  Zr30  1  0.071795  0.310638  0.455351  1
  Zr  Zr31  1  0.256520  0.679520  0.410735  1
  Zr  Zr32  1  0.414223  0.995205  0.433089  1
  Zr  Zr33  1  0.571795  0.310638  0.455351  1
  Zr  Zr34  1  0.571795  0.810638  0.455351  1
  Zr  Zr35  1  0.256520  0.179520  0.410735  1
  Zr  Zr36  1  0.414223  0.495205  0.433089  1
  Zr  Zr37  1  0.544746  0.757397  0.522194  1
  Zr  Zr38  1  0.229462  0.126257  0.477645  1
  Zr  Zr39  1  0.387104  0.441827  0.499920  1
  Zr  Zr40  1  0.229462  0.626257  0.477645  1
  Zr  Zr41  1  0.387104  0.941827  0.499920  1
  Zr  Zr42  1  0.544746  0.257397  0.522194  1
  Zr  Zr43  1  0.729462  0.626257  0.477645  1
  Zr  Zr44  1  0.887104  0.941827  0.499920  1
  Zr  Zr45  1  0.044746  0.257397  0.522194  1
  Zr  Zr46  1  0.044746  0.757397  0.522194  1
  Zr  Zr47  1  0.729462  0.126257  0.477645  1
  Zr  Zr48  1  0.887104  0.441827  0.499920  1
  Zr  Zr49  1  0.017688  0.704134  0.589105  1
  Zr  Zr50  1  0.702412  0.073016  0.544488  1
  Zr  Zr51  1  0.859984  0.388449  0.566750  1
  Zr  Zr52  1  0.702412  0.573016  0.544488  1
  Zr  Zr53  1  0.859984  0.888449  0.566750  1
  Zr  Zr54  1  0.017688  0.204134  0.589105  1
  Zr  Zr55  1  0.202412  0.573016  0.544488  1
  Zr  Zr56  1  0.359984  0.888449  0.566750  1
  Zr  Zr57  1  0.517688  0.204134  0.589105  1
  Zr  Zr58  1  0.517688  0.704134  0.589105  1
  Zr  Zr59  1  0.202412  0.073016  0.544488  1
  Zr  Zr60  1  0.359984  0.388449  0.566750  1
  Zr  Zr61  1  0.490719  0.651126  0.656433  1
  Zr  Zr62  1  0.175465  0.019985  0.611165  1
  Zr  Zr63  1  0.332716  0.334767  0.633638  1
  Zr  Zr64  1  0.175465  0.519985  0.611165  1
  Zr  Zr65  1  0.332716  0.834767  0.633638  1
  Zr  Zr66  1  0.490719  0.151126  0.656433  1
  Zr  Zr67  1  0.675465  0.519985  0.611165  1
  Zr  Zr68  1  0.832716  0.834767  0.633638  1
  Zr  Zr69  1  0.990719  0.151126  0.656433  1
  Zr  Zr70  1  0.990719  0.651126  0.656433  1
  Zr  Zr71  1  0.675465  0.019985  0.611165  1
  Zr  Zr72  1  0.832716  0.334767  0.633638  1
  Zr  Zr73  1  0.962002  0.594219  0.720868  1
  Zr  Zr74  1  0.647854  0.965636  0.677450  1
  Zr  Zr75  1  0.806323  0.282979  0.700957  1
  Zr  Zr76  1  0.647854  0.465636  0.677450  1
  Zr  Zr77  1  0.806323  0.782979  0.700957  1
  Zr  Zr78  1  0.962002  0.094219  0.720868  1
  Zr  Zr79  1  0.147854  0.465636  0.677450  1
  Zr  Zr80  1  0.306323  0.782979  0.700957  1
  Zr  Zr81  1  0.462002  0.094219  0.720868  1
  Zr  Zr82  1  0.462002  0.594219  0.720868  1
  Zr  Zr83  1  0.147854  0.965636  0.677450  1
  Zr  Zr84  1  0.306323  0.282979  0.700957  1
