# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43574748
_cell_length_b   14.26707673
_cell_length_c   46.97106751
_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   4203.64686805
_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  0.134897  0.768036  0.298516  1
  Zr  Zr2  1  0.293320  0.085359  0.322021  1
  Zr  Zr3  1  0.979246  0.456877  0.278626  1
  Zr  Zr4  1  0.979246  0.956877  0.278626  1
  Zr  Zr5  1  0.134897  0.268036  0.298516  1
  Zr  Zr6  1  0.293320  0.585359  0.322021  1
  Zr  Zr7  1  0.479246  0.956877  0.278626  1
  Zr  Zr8  1  0.634897  0.268036  0.298516  1
  Zr  Zr9  1  0.793320  0.585359  0.322021  1
  Zr  Zr10  1  0.634897  0.768036  0.298516  1
  Zr  Zr11  1  0.793320  0.085359  0.322021  1
  Zr  Zr12  1  0.479246  0.456877  0.278626  1
  Zr  Zr13  1  0.608379  0.716166  0.365796  1
  Zr  Zr14  1  0.765587  0.030905  0.388250  1
  Zr  Zr15  1  0.450414  0.399824  0.343010  1
  Zr  Zr16  1  0.450414  0.899824  0.343010  1
  Zr  Zr17  1  0.608379  0.216166  0.365796  1
  Zr  Zr18  1  0.765587  0.530905  0.388250  1
  Zr  Zr19  1  0.950414  0.899824  0.343010  1
  Zr  Zr20  1  0.108379  0.216166  0.365796  1
  Zr  Zr21  1  0.265587  0.530905  0.388250  1
  Zr  Zr22  1  0.108379  0.716166  0.365796  1
  Zr  Zr23  1  0.265587  0.030905  0.388250  1
  Zr  Zr24  1  0.950414  0.399824  0.343010  1
  Zr  Zr25  1  0.080990  0.662381  0.432635  1
  Zr  Zr26  1  0.238523  0.977783  0.454880  1
  Zr  Zr27  1  0.923326  0.346730  0.410296  1
  Zr  Zr28  1  0.923326  0.846730  0.410296  1
  Zr  Zr29  1  0.080990  0.162381  0.432635  1
  Zr  Zr30  1  0.238523  0.477783  0.454880  1
  Zr  Zr31  1  0.423326  0.846730  0.410296  1
  Zr  Zr32  1  0.580990  0.162381  0.432635  1
  Zr  Zr33  1  0.738523  0.477783  0.454880  1
  Zr  Zr34  1  0.580990  0.662381  0.432635  1
  Zr  Zr35  1  0.738523  0.977783  0.454880  1
  Zr  Zr36  1  0.423326  0.346730  0.410296  1
  Zr  Zr37  1  0.553753  0.608907  0.499417  1
  Zr  Zr38  1  0.711355  0.924445  0.521676  1
  Zr  Zr39  1  0.396150  0.293369  0.477159  1
  Zr  Zr40  1  0.396150  0.793369  0.477159  1
  Zr  Zr41  1  0.553753  0.108907  0.499417  1
  Zr  Zr42  1  0.711355  0.424445  0.521676  1
  Zr  Zr43  1  0.896150  0.793369  0.477159  1
  Zr  Zr44  1  0.053753  0.108907  0.499417  1
  Zr  Zr45  1  0.211355  0.424445  0.521676  1
  Zr  Zr46  1  0.053753  0.608907  0.499417  1
  Zr  Zr47  1  0.211355  0.924445  0.521676  1
  Zr  Zr48  1  0.896150  0.293369  0.477159  1
  Zr  Zr49  1  0.026515  0.555433  0.566200  1
  Zr  Zr50  1  0.184179  0.871084  0.588539  1
  Zr  Zr51  1  0.868982  0.240031  0.543955  1
  Zr  Zr52  1  0.868982  0.740031  0.543955  1
  Zr  Zr53  1  0.026515  0.055433  0.566200  1
  Zr  Zr54  1  0.184179  0.371084  0.588539  1
  Zr  Zr55  1  0.368982  0.740031  0.543955  1
  Zr  Zr56  1  0.526515  0.055433  0.566200  1
  Zr  Zr57  1  0.684179  0.371084  0.588539  1
  Zr  Zr58  1  0.526515  0.555433  0.566200  1
  Zr  Zr59  1  0.684179  0.871084  0.588539  1
  Zr  Zr60  1  0.368982  0.240031  0.543955  1
  Zr  Zr61  1  0.499126  0.501648  0.633039  1
  Zr  Zr62  1  0.657091  0.817990  0.655825  1
  Zr  Zr63  1  0.341918  0.186909  0.610584  1
  Zr  Zr64  1  0.341918  0.686909  0.610584  1
  Zr  Zr65  1  0.499126  1.001648  0.633039  1
  Zr  Zr66  1  0.657091  0.317990  0.655825  1
  Zr  Zr67  1  0.841918  0.686909  0.610584  1
  Zr  Zr68  1  0.999126  1.001648  0.633039  1
  Zr  Zr69  1  0.157091  0.317990  0.655825  1
  Zr  Zr70  1  0.999126  0.501648  0.633039  1
  Zr  Zr71  1  0.157091  0.817990  0.655825  1
  Zr  Zr72  1  0.841918  0.186909  0.610584  1
  Zr  Zr73  1  0.972609  0.449778  0.700319  1
  Zr  Zr74  1  0.128259  0.760937  0.720209  1
  Zr  Zr75  1  0.814185  0.132455  0.676814  1
  Zr  Zr76  1  0.814185  0.632455  0.676814  1
  Zr  Zr77  1  0.972609  0.949778  0.700319  1
  Zr  Zr78  1  0.128259  0.260937  0.720209  1
  Zr  Zr79  1  0.314185  0.632455  0.676814  1
  Zr  Zr80  1  0.472609  0.949778  0.700319  1
  Zr  Zr81  1  0.628259  0.260937  0.720209  1
  Zr  Zr82  1  0.472609  0.449778  0.700319  1
  Zr  Zr83  1  0.628259  0.760937  0.720209  1
  Zr  Zr84  1  0.314185  0.132455  0.676814  1
