# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19507091
_cell_length_b   13.47245323
_cell_length_c   48.01275794
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.86637147
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr40
_cell_volume   2051.9072087
_cell_formula_units_Z   40
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  0.488893  0.970071  0.314317  1
  Zr  Zr2  1  0.773618  0.539789  0.291558  1
  Zr  Zr3  1  0.888828  0.771239  0.296362  1
  Zr  Zr4  1  0.174968  0.343769  0.274329  1
  Zr  Zr5  1  0.923144  0.838580  0.359506  1
  Zr  Zr6  1  0.205447  0.403630  0.336526  1
  Zr  Zr7  1  0.324055  0.641448  0.342037  1
  Zr  Zr8  1  0.605410  0.205143  0.317663  1
  Zr  Zr9  1  0.357616  0.707379  0.405474  1
  Zr  Zr10  1  0.640268  0.272848  0.382300  1
  Zr  Zr11  1  0.758411  0.510055  0.386850  1
  Zr  Zr12  1  0.041396  0.076214  0.364408  1
  Zr  Zr13  1  0.792056  0.576025  0.450860  1
  Zr  Zr14  1  0.074891  0.141809  0.428047  1
  Zr  Zr15  1  0.193165  0.379305  0.432197  1
  Zr  Zr16  1  0.475893  0.944826  0.409518  1
  Zr  Zr17  1  0.226793  0.445248  0.496307  1
  Zr  Zr18  1  0.509508  0.010790  0.473571  1
  Zr  Zr19  1  0.628010  0.248711  0.477744  1
  Zr  Zr20  1  0.910732  0.814253  0.455096  1
  Zr  Zr21  1  0.661451  0.314324  0.541729  1
  Zr  Zr22  1  0.944174  0.879866  0.519081  1
  Zr  Zr23  1  0.062675  0.117787  0.523254  1
  Zr  Zr24  1  0.345390  0.683329  0.500518  1
  Zr  Zr25  1  0.096290  0.183751  0.587307  1
  Zr  Zr26  1  0.379018  0.749272  0.564628  1
  Zr  Zr27  1  0.497292  0.986768  0.568778  1
  Zr  Zr28  1  0.780127  0.552552  0.545965  1
  Zr  Zr29  1  0.530787  0.052363  0.632417  1
  Zr  Zr30  1  0.813772  0.618522  0.609975  1
  Zr  Zr31  1  0.931915  0.855729  0.614525  1
  Zr  Zr32  1  0.214567  0.421198  0.591351  1
  Zr  Zr33  1  0.966773  0.923434  0.679162  1
  Zr  Zr34  1  0.248128  0.487129  0.654788  1
  Zr  Zr35  1  0.366736  0.724947  0.660299  1
  Zr  Zr36  1  0.649039  0.289996  0.637319  1
  Zr  Zr37  1  0.397215  0.784808  0.722496  1
  Zr  Zr38  1  0.683355  0.357337  0.700463  1
  Zr  Zr39  1  0.798565  0.588788  0.705267  1
  Zr  Zr40  1  0.083290  0.158506  0.682508  1
