# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.07259112
_cell_length_b   16.86968385
_cell_length_c   45.91244551
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.24838095
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr156
_cell_volume   8096.6220139
_cell_formula_units_Z   156
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  0.464725  0.737806  0.301893  1
  Zr  Zr2  1  0.964725  0.737806  0.301893  1
  Zr  Zr3  1  0.884499  0.079383  0.291719  1
  Zr  Zr4  1  0.299219  0.422878  0.281903  1
  Zr  Zr5  1  0.384499  0.079383  0.291719  1
  Zr  Zr6  1  0.799219  0.422878  0.281903  1
  Zr  Zr7  1  0.202215  0.579311  0.291708  1
  Zr  Zr8  1  0.702215  0.579311  0.291708  1
  Zr  Zr9  1  0.630960  0.922984  0.281884  1
  Zr  Zr10  1  0.780338  0.237744  0.301870  1
  Zr  Zr11  1  0.130960  0.922984  0.281884  1
  Zr  Zr12  1  0.280338  0.237744  0.301870  1
  Zr  Zr13  1  0.201954  0.720078  0.336582  1
  Zr  Zr14  1  0.701954  0.720078  0.336582  1
  Zr  Zr15  1  0.622646  0.059462  0.325730  1
  Zr  Zr16  1  0.039326  0.396891  0.313173  1
  Zr  Zr17  1  0.122646  0.059462  0.325730  1
  Zr  Zr18  1  0.539326  0.396891  0.313173  1
  Zr  Zr19  1  0.944137  0.559482  0.325713  1
  Zr  Zr20  1  0.444137  0.559482  0.325713  1
  Zr  Zr21  1  0.364764  0.896880  0.313136  1
  Zr  Zr22  1  0.525481  0.220120  0.336565  1
  Zr  Zr23  1  0.864764  0.896880  0.313136  1
  Zr  Zr24  1  0.025481  0.220120  0.336565  1
  Zr  Zr25  1  0.937904  0.698319  0.371046  1
  Zr  Zr26  1  0.437904  0.698319  0.371046  1
  Zr  Zr27  1  0.358911  0.037976  0.359311  1
  Zr  Zr28  1  0.780434  0.379003  0.348556  1
  Zr  Zr29  1  0.858911  0.037976  0.359311  1
  Zr  Zr30  1  0.280434  0.379003  0.348556  1
  Zr  Zr31  1  0.686415  0.537978  0.359299  1
  Zr  Zr32  1  0.186415  0.537978  0.359299  1
  Zr  Zr33  1  0.105893  0.879016  0.348533  1
  Zr  Zr34  1  0.267786  0.198336  0.371028  1
  Zr  Zr35  1  0.605893  0.879016  0.348533  1
  Zr  Zr36  1  0.767786  0.198336  0.371028  1
  Zr  Zr37  1  0.677242  0.677641  0.405911  1
  Zr  Zr38  1  0.177242  0.677641  0.405911  1
  Zr  Zr39  1  0.097929  0.018115  0.394748  1
  Zr  Zr40  1  0.517941  0.358193  0.383072  1
  Zr  Zr41  1  0.597929  0.018115  0.394748  1
  Zr  Zr42  1  0.017941  0.358193  0.383072  1
  Zr  Zr43  1  0.427584  0.518129  0.394732  1
  Zr  Zr44  1  0.927584  0.518129  0.394732  1
  Zr  Zr45  1  0.847624  0.858211  0.383046  1
  Zr  Zr46  1  0.007802  0.177648  0.405892  1
  Zr  Zr47  1  0.347624  0.858211  0.383046  1
  Zr  Zr48  1  0.507802  0.177648  0.405892  1
  Zr  Zr49  1  0.417038  0.657645  0.440491  1
  Zr  Zr50  1  0.917038  0.657645  0.440491  1
  Zr  Zr51  1  0.837147  0.997633  0.428924  1
  Zr  Zr52  1  0.257138  0.337486  0.417501  1
  Zr  Zr53  1  0.337147  0.997633  0.428924  1
  Zr  Zr54  1  0.757138  0.337486  0.417501  1
  Zr  Zr55  1  0.167915  0.497649  0.428910  1
  Zr  Zr56  1  0.667915  0.497649  0.428910  1
  Zr  Zr57  1  0.587755  0.837499  0.417480  1
  Zr  Zr58  1  0.748048  0.157659  0.440473  1
  Zr  Zr59  1  0.087755  0.837499  0.417480  1
  Zr  Zr60  1  0.248048  0.157659  0.440473  1
  Zr  Zr61  1  0.156701  0.637050  0.475017  1
  Zr  Zr62  1  0.656701  0.637050  0.475017  1
  Zr  Zr63  1  0.576846  0.977157  0.463558  1
  Zr  Zr64  1  0.997022  0.317326  0.452059  1
  Zr  Zr65  1  0.076846  0.977157  0.463558  1
  Zr  Zr66  1  0.497022  0.317326  0.452059  1
  Zr  Zr67  1  0.907772  0.477167  0.463542  1
  Zr  Zr68  1  0.407772  0.477167  0.463542  1
  Zr  Zr69  1  0.327751  0.817338  0.452038  1
  Zr  Zr70  1  0.487821  0.137060  0.474998  1
  Zr  Zr71  1  0.827751  0.817338  0.452038  1
  Zr  Zr72  1  0.987821  0.137060  0.474998  1
  Zr  Zr73  1  0.896588  0.616690  0.509574  1
  Zr  Zr74  1  0.396588  0.616690  0.509574  1
  Zr  Zr75  1  0.316654  0.956805  0.498081  1
  Zr  Zr76  1  0.736689  0.296920  0.486593  1
  Zr  Zr77  1  0.816654  0.956805  0.498081  1
  Zr  Zr78  1  0.236689  0.296920  0.486593  1
  Zr  Zr79  1  0.647647  0.456818  0.498067  1
  Zr  Zr80  1  0.147647  0.456818  0.498067  1
  Zr  Zr81  1  0.067713  0.796933  0.486574  1
  Zr  Zr82  1  0.227611  0.116703  0.509555  1
  Zr  Zr83  1  0.567713  0.796933  0.486574  1
  Zr  Zr84  1  0.727611  0.116703  0.509555  1
  Zr  Zr85  1  0.636549  0.596284  0.544110  1
  Zr  Zr86  1  0.136549  0.596284  0.544110  1
  Zr  Zr87  1  0.056529  0.936455  0.532606  1
  Zr  Zr88  1  0.476480  0.276563  0.521150  1
  Zr  Zr89  1  0.556529  0.936455  0.532606  1
  Zr  Zr90  1  0.976480  0.276563  0.521150  1
  Zr  Zr91  1  0.387455  0.436466  0.532591  1
  Zr  Zr92  1  0.887455  0.436466  0.532591  1
  Zr  Zr93  1  0.807600  0.776573  0.521131  1
  Zr  Zr94  1  0.967279  0.096297  0.544090  1
  Zr  Zr95  1  0.307600  0.776573  0.521131  1
  Zr  Zr96  1  0.467279  0.096297  0.544090  1
  Zr  Zr97  1  0.376546  0.576124  0.578668  1
  Zr  Zr98  1  0.876546  0.576124  0.578668  1
  Zr  Zr99  1  0.796386  0.915974  0.567238  1
  Zr  Zr100  1  0.216252  0.255964  0.555675  1
  Zr  Zr101  1  0.296386  0.915974  0.567238  1
  Zr  Zr102  1  0.716252  0.255964  0.555675  1
  Zr  Zr103  1  0.127154  0.415990  0.567224  1
  Zr  Zr104  1  0.627154  0.415990  0.567224  1
  Zr  Zr105  1  0.547262  0.755977  0.555657  1
  Zr  Zr106  1  0.707163  0.076136  0.578647  1
  Zr  Zr107  1  0.047262  0.755977  0.555657  1
  Zr  Zr108  1  0.207163  0.076136  0.578647  1
  Zr  Zr109  1  0.116677  0.555412  0.613103  1
  Zr  Zr110  1  0.616677  0.555412  0.613103  1
  Zr  Zr111  1  0.536716  0.895494  0.601416  1
  Zr  Zr112  1  0.956499  0.235975  0.590256  1
  Zr  Zr113  1  0.036716  0.895494  0.601416  1
  Zr  Zr114  1  0.456499  0.235975  0.590256  1
  Zr  Zr115  1  0.866372  0.395508  0.601400  1
  Zr  Zr116  1  0.366372  0.395508  0.601400  1
  Zr  Zr117  1  0.287059  0.735981  0.590237  1
  Zr  Zr118  1  0.446360  0.055430  0.613076  1
  Zr  Zr119  1  0.787059  0.735981  0.590237  1
  Zr  Zr120  1  0.946360  0.055430  0.613076  1
  Zr  Zr121  1  0.858408  0.534606  0.647615  1
  Zr  Zr122  1  0.358408  0.534606  0.647615  1
  Zr  Zr123  1  0.277886  0.875645  0.636849  1
  Zr  Zr124  1  0.696515  0.215287  0.625120  1
  Zr  Zr125  1  0.777886  0.875645  0.636849  1
  Zr  Zr126  1  0.196515  0.215287  0.625120  1
  Zr  Zr127  1  0.605390  0.375647  0.636838  1
  Zr  Zr128  1  0.105390  0.375647  0.636838  1
  Zr  Zr129  1  0.026396  0.715304  0.625102  1
  Zr  Zr130  1  0.183866  0.034619  0.647592  1
  Zr  Zr131  1  0.526396  0.715304  0.625102  1
  Zr  Zr132  1  0.683866  0.034619  0.647592  1
  Zr  Zr133  1  0.599536  0.516743  0.683012  1
  Zr  Zr134  1  0.099536  0.516743  0.683012  1
  Zr  Zr135  1  0.020164  0.854140  0.670435  1
  Zr  Zr136  1  0.438819  0.193503  0.659583  1
  Zr  Zr137  1  0.520164  0.854140  0.670435  1
  Zr  Zr138  1  0.938819  0.193503  0.659583  1
  Zr  Zr139  1  0.341655  0.354160  0.670418  1
  Zr  Zr140  1  0.841655  0.354160  0.670418  1
  Zr  Zr141  1  0.762347  0.693545  0.659566  1
  Zr  Zr142  1  0.924975  0.016732  0.682976  1
  Zr  Zr143  1  0.262347  0.693545  0.659566  1
  Zr  Zr144  1  0.424975  0.016732  0.682976  1
  Zr  Zr145  1  0.333341  0.490639  0.714264  1
  Zr  Zr146  1  0.833341  0.490639  0.714264  1
  Zr  Zr147  1  0.762086  0.834311  0.704441  1
  Zr  Zr148  1  0.183963  0.175879  0.694278  1
  Zr  Zr149  1  0.262086  0.834311  0.704441  1
  Zr  Zr150  1  0.683963  0.175879  0.694278  1
  Zr  Zr151  1  0.079801  0.334239  0.704429  1
  Zr  Zr152  1  0.579801  0.334239  0.704429  1
  Zr  Zr153  1  0.499576  0.675817  0.694255  1
  Zr  Zr154  1  0.665082  0.990745  0.714245  1
  Zr  Zr155  1  0.999576  0.675817  0.694255  1
  Zr  Zr156  1  0.165082  0.990745  0.714245  1
