# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25933738
_cell_length_b   13.20114669
_cell_length_c   52.01810661
_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   2238.18260126
_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  1.046480  0.524014  0.276851  1
  Zr  Zr2  1  1.046480  0.314000  0.249930  1
  Zr  Zr3  1  1.046480  0.924679  0.263743  1
  Zr  Zr4  1  0.546480  0.340955  0.302474  1
  Zr  Zr5  1  0.546480  0.110709  0.240638  1
  Zr  Zr6  1  0.546480  0.732465  0.285056  1
  Zr  Zr7  1  1.046480  0.372685  0.354698  1
  Zr  Zr8  1  1.046480  0.138273  0.292205  1
  Zr  Zr9  1  1.046480  0.762801  0.336515  1
  Zr  Zr10  1  0.546480  0.167821  0.345302  1
  Zr  Zr11  1  0.546480  0.951404  0.315953  1
  Zr  Zr12  1  0.546480  0.558346  0.329416  1
  Zr  Zr13  1  1.046480  0.197198  0.398326  1
  Zr  Zr14  1  1.046480  0.983308  0.368985  1
  Zr  Zr15  1  1.046480  0.589242  0.382266  1
  Zr  Zr16  1  0.546480  0.011012  0.423307  1
  Zr  Zr17  1  0.546480  0.792907  0.386320  1
  Zr  Zr18  1  0.546480  0.403819  0.407262  1
  Zr  Zr19  1  1.046480  0.063130  0.476755  1
  Zr  Zr20  1  1.046480  0.809238  0.433811  1
  Zr  Zr21  1  1.046480  0.440768  0.460880  1
  Zr  Zr22  1  0.546480  0.868847  0.477883  1
  Zr  Zr23  1  0.546480  0.614956  0.434939  1
  Zr  Zr24  1  0.546480  0.237318  0.450814  1
  Zr  Zr25  1  1.046480  0.885179  0.525374  1
  Zr  Zr26  1  1.046480  0.667074  0.488387  1
  Zr  Zr27  1  1.046480  0.274267  0.504431  1
  Zr  Zr28  1  0.546480  0.694778  0.542708  1
  Zr  Zr29  1  0.546480  0.480888  0.513367  1
  Zr  Zr30  1  0.546480  0.088844  0.529428  1
  Zr  Zr31  1  1.046480  0.726681  0.595740  1
  Zr  Zr32  1  1.046480  0.510265  0.566392  1
  Zr  Zr33  1  1.046480  0.119740  0.582277  1
  Zr  Zr34  1  0.546480  0.539813  0.619488  1
  Zr  Zr35  1  0.546480  0.305401  0.556996  1
  Zr  Zr36  1  0.546480  0.915285  0.575179  1
  Zr  Zr37  1  1.046480  0.567377  0.671056  1
  Zr  Zr38  1  1.046480  0.337131  0.609219  1
  Zr  Zr39  1  1.046480  0.945621  0.626637  1
  Zr  Zr40  1  0.546480  0.364085  0.661764  1
  Zr  Zr41  1  0.546480  0.154072  0.634843  1
  Zr  Zr42  1  0.546480  0.753407  0.647951  1
