# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19624277
_cell_length_b   15.73940391
_cell_length_c   49.80538107
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.13951789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr48
_cell_volume   2492.46175961
_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  0.048579  0.914726  0.300233  1
  Zr  Zr2  1  0.886382  0.239211  0.316576  1
  Zr  Zr3  1  0.210999  0.590219  0.282609  1
  Zr  Zr4  1  0.472356  0.067236  0.325929  1
  Zr  Zr5  1  0.796302  0.420080  0.291341  1
  Zr  Zr6  1  0.634322  0.743399  0.307915  1
  Zr  Zr7  1  0.563610  0.884696  0.353500  1
  Zr  Zr8  1  0.402930  0.206020  0.371601  1
  Zr  Zr9  1  0.725409  0.561266  0.335713  1
  Zr  Zr10  1  0.988597  0.034775  0.381669  1
  Zr  Zr11  1  0.312141  0.387935  0.345271  1
  Zr  Zr12  1  0.149791  0.712461  0.363512  1
  Zr  Zr13  1  0.079624  0.852624  0.409487  1
  Zr  Zr14  1  0.918413  0.175008  0.427807  1
  Zr  Zr15  1  0.241294  0.529351  0.391261  1
  Zr  Zr16  1  0.504424  1.003079  0.437599  1
  Zr  Zr17  1  0.827671  0.356690  0.400718  1
  Zr  Zr18  1  0.665827  0.680329  0.419206  1
  Zr  Zr19  1  0.595544  0.820713  0.465272  1
  Zr  Zr20  1  0.434173  0.143426  0.483751  1
  Zr  Zr21  1  0.757121  0.497600  0.446854  1
  Zr  Zr22  1  0.020260  0.971342  0.493475  1
  Zr  Zr23  1  0.343286  0.325356  0.456474  1
  Zr  Zr24  1  0.181759  0.648385  0.475021  1
  Zr  Zr25  1  0.111424  0.788876  0.521073  1
  Zr  Zr26  1  0.949897  0.111904  0.539620  1
  Zr  Zr27  1  0.272923  0.465918  0.502619  1
  Zr  Zr28  1  0.536062  0.939660  0.549240  1
  Zr  Zr29  1  0.859010  0.293834  0.512343  1
  Zr  Zr30  1  0.697639  0.616547  0.530821  1
  Zr  Zr31  1  0.627356  0.756931  0.576888  1
  Zr  Zr32  1  0.465512  0.080570  0.595376  1
  Zr  Zr33  1  0.788759  0.434181  0.558495  1
  Zr  Zr34  1  0.051889  0.907909  0.604833  1
  Zr  Zr35  1  0.374770  0.262252  0.568286  1
  Zr  Zr36  1  0.213558  0.584636  0.586607  1
  Zr  Zr37  1  0.143392  0.724799  0.632582  1
  Zr  Zr38  1  0.981042  0.049325  0.650822  1
  Zr  Zr39  1  0.304585  0.402485  0.614425  1
  Zr  Zr40  1  0.567774  0.875994  0.660380  1
  Zr  Zr41  1  0.890253  0.231240  0.624493  1
  Zr  Zr42  1  0.729572  0.552564  0.642594  1
  Zr  Zr43  1  0.658861  0.693861  0.688178  1
  Zr  Zr44  1  0.496881  0.017180  0.704753  1
  Zr  Zr45  1  0.820827  0.370024  0.670165  1
  Zr  Zr46  1  0.082184  0.847041  0.713485  1
  Zr  Zr47  1  0.406801  0.198049  0.679518  1
  Zr  Zr48  1  0.244604  0.522534  0.695861  1
