# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19894479
_cell_length_b   16.59552646
_cell_length_c   47.45129260
_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   Zr48
_cell_volume   2519.10242345
_cell_formula_units_Z   48
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  1.003338  0.622664  0.285722  1
  Zr  Zr2  1  1.003338  0.925706  0.321496  1
  Zr  Zr3  1  0.503338  0.275439  0.303227  1
  Zr  Zr4  1  0.503338  0.456202  0.286023  1
  Zr  Zr5  1  0.503338  0.755423  0.322086  1
  Zr  Zr6  1  1.003338  0.106505  0.304551  1
  Zr  Zr7  1  0.503338  0.570223  0.340128  1
  Zr  Zr8  1  0.503338  0.865852  0.376876  1
  Zr  Zr9  1  1.003338  0.217942  0.358673  1
  Zr  Zr10  1  1.003338  0.403353  0.341646  1
  Zr  Zr11  1  1.003338  0.698519  0.377799  1
  Zr  Zr12  1  0.503338  0.051642  0.360150  1
  Zr  Zr13  1  1.003338  0.513808  0.396173  1
  Zr  Zr14  1  1.003338  0.809352  0.432833  1
  Zr  Zr15  1  0.503338  0.161658  0.414772  1
  Zr  Zr16  1  0.503338  0.346092  0.396758  1
  Zr  Zr17  1  0.503338  0.642313  0.433517  1
  Zr  Zr18  1  1.003338  0.993931  0.415120  1
  Zr  Zr19  1  0.503338  0.457027  0.451748  1
  Zr  Zr20  1  0.503338  0.752800  0.488575  1
  Zr  Zr21  1  1.003338  0.104748  0.470295  1
  Zr  Zr22  1  1.003338  0.289941  0.452354  1
  Zr  Zr23  1  1.003338  0.585568  0.489105  1
  Zr  Zr24  1  0.503338  0.937645  0.470634  1
  Zr  Zr25  1  1.003338  0.400443  0.507380  1
  Zr  Zr26  1  1.003338  0.696070  0.544131  1
  Zr  Zr27  1  0.503338  0.048366  0.525852  1
  Zr  Zr28  1  0.503338  0.233211  0.507910  1
  Zr  Zr29  1  0.503338  0.528984  0.544738  1
  Zr  Zr30  1  1.003338  0.881263  0.526191  1
  Zr  Zr31  1  0.503338  0.343699  0.562968  1
  Zr  Zr32  1  0.503338  0.639919  0.599727  1
  Zr  Zr33  1  1.003338  0.992080  0.581366  1
  Zr  Zr34  1  1.003338  0.176659  0.563652  1
  Zr  Zr35  1  1.003338  0.472204  0.600312  1
  Zr  Zr36  1  0.503338  0.824353  0.581714  1
  Zr  Zr37  1  1.003338  0.287492  0.618687  1
  Zr  Zr38  1  1.003338  0.582658  0.654839  1
  Zr  Zr39  1  0.503338  0.934369  0.636335  1
  Zr  Zr40  1  0.503338  0.120159  0.619609  1
  Zr  Zr41  1  0.503338  0.415788  0.656358  1
  Zr  Zr42  1  1.003338  0.768069  0.637813  1
  Zr  Zr43  1  0.503338  0.230588  0.674400  1
  Zr  Zr44  1  0.503338  0.529809  0.710463  1
  Zr  Zr45  1  1.003338  0.879506  0.691935  1
  Zr  Zr46  1  1.003338  0.060305  0.674990  1
  Zr  Zr47  1  1.003338  0.363347  0.710764  1
  Zr  Zr48  1  0.503338  0.710572  0.693258  1
