# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14505510
_cell_length_b   10.13251348
_cell_length_c   48.51344790
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr96
_cell_volume   4886.17883658
_cell_formula_units_Z   96
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  0.858308  0.110585  0.295902  1
  Zr  Zr2  1  0.358308  0.610585  0.295902  1
  Zr  Zr3  1  0.276304  0.028459  0.335075  1
  Zr  Zr4  1  0.776304  0.528459  0.335075  1
  Zr  Zr5  1  0.108308  0.860585  0.295902  1
  Zr  Zr6  1  0.608308  0.360585  0.295902  1
  Zr  Zr7  1  0.526304  0.778459  0.335075  1
  Zr  Zr8  1  0.026304  0.278459  0.335075  1
  Zr  Zr9  1  0.817912  0.819945  0.314798  1
  Zr  Zr10  1  0.317912  0.319945  0.314798  1
  Zr  Zr11  1  0.399960  0.902601  0.278387  1
  Zr  Zr12  1  0.899960  0.402601  0.278387  1
  Zr  Zr13  1  0.149960  0.152601  0.278387  1
  Zr  Zr14  1  0.649960  0.652601  0.278387  1
  Zr  Zr15  1  0.567912  0.069945  0.314798  1
  Zr  Zr16  1  0.067912  0.569945  0.314798  1
  Zr  Zr17  1  0.692128  0.943955  0.373246  1
  Zr  Zr18  1  0.192128  0.443955  0.373246  1
  Zr  Zr19  1  0.107716  0.859390  0.411722  1
  Zr  Zr20  1  0.607716  0.359390  0.411722  1
  Zr  Zr21  1  0.942128  0.693955  0.373246  1
  Zr  Zr22  1  0.442128  0.193955  0.373246  1
  Zr  Zr23  1  0.357716  0.609390  0.411722  1
  Zr  Zr24  1  0.857716  0.109390  0.411722  1
  Zr  Zr25  1  0.649849  0.651629  0.392648  1
  Zr  Zr26  1  0.149849  0.151629  0.392648  1
  Zr  Zr27  1  0.233652  0.735655  0.353850  1
  Zr  Zr28  1  0.733652  0.235655  0.353850  1
  Zr  Zr29  1  0.983652  0.985655  0.353850  1
  Zr  Zr30  1  0.483652  0.485655  0.353850  1
  Zr  Zr31  1  0.399849  0.901629  0.392648  1
  Zr  Zr32  1  0.899849  0.401629  0.392648  1
  Zr  Zr33  1  0.523538  0.774992  0.450390  1
  Zr  Zr34  1  0.023538  0.274992  0.450390  1
  Zr  Zr35  1  0.939399  0.690639  0.488899  1
  Zr  Zr36  1  0.439399  0.190639  0.488899  1
  Zr  Zr37  1  0.773538  0.524992  0.450390  1
  Zr  Zr38  1  0.273538  0.024992  0.450390  1
  Zr  Zr39  1  0.189399  0.440639  0.488899  1
  Zr  Zr40  1  0.689399  0.940639  0.488899  1
  Zr  Zr41  1  0.481459  0.482808  0.469607  1
  Zr  Zr42  1  0.981459  0.982808  0.469607  1
  Zr  Zr43  1  0.065725  0.567272  0.431086  1
  Zr  Zr44  1  0.565725  0.067272  0.431086  1
  Zr  Zr45  1  0.815725  0.817272  0.431086  1
  Zr  Zr46  1  0.315725  0.317272  0.431086  1
  Zr  Zr47  1  0.231459  0.732808  0.469607  1
  Zr  Zr48  1  0.731459  0.232808  0.469607  1
  Zr  Zr49  1  0.355181  0.606210  0.527473  1
  Zr  Zr50  1  0.855181  0.106210  0.527473  1
  Zr  Zr51  1  0.770915  0.521746  0.565994  1
  Zr  Zr52  1  0.270915  0.021746  0.565994  1
  Zr  Zr53  1  0.605181  0.356210  0.527473  1
  Zr  Zr54  1  0.105181  0.856210  0.527473  1
  Zr  Zr55  1  0.020915  0.271746  0.565994  1
  Zr  Zr56  1  0.520915  0.771746  0.565994  1
  Zr  Zr57  1  0.313101  0.314026  0.546689  1
  Zr  Zr58  1  0.813101  0.814026  0.546689  1
  Zr  Zr59  1  0.897241  0.398380  0.508180  1
  Zr  Zr60  1  0.397241  0.898380  0.508180  1
  Zr  Zr61  1  0.647241  0.648380  0.508180  1
  Zr  Zr62  1  0.147241  0.148380  0.508180  1
  Zr  Zr63  1  0.063101  0.564026  0.546689  1
  Zr  Zr64  1  0.563101  0.064026  0.546689  1
  Zr  Zr65  1  0.186791  0.437389  0.604431  1
  Zr  Zr66  1  0.686791  0.937389  0.604431  1
  Zr  Zr67  1  0.602987  0.353363  0.643229  1
  Zr  Zr68  1  0.102987  0.853363  0.643229  1
  Zr  Zr69  1  0.436791  0.187389  0.604431  1
  Zr  Zr70  1  0.936791  0.687389  0.604431  1
  Zr  Zr71  1  0.852987  0.103363  0.643229  1
  Zr  Zr72  1  0.352987  0.603363  0.643229  1
  Zr  Zr73  1  0.144511  0.145063  0.623833  1
  Zr  Zr74  1  0.644511  0.645063  0.623833  1
  Zr  Zr75  1  0.728923  0.229628  0.585357  1
  Zr  Zr76  1  0.228923  0.729628  0.585357  1
  Zr  Zr77  1  0.478923  0.479628  0.585357  1
  Zr  Zr78  1  0.978923  0.979628  0.585357  1
  Zr  Zr79  1  0.894511  0.395063  0.623833  1
  Zr  Zr80  1  0.394511  0.895063  0.623833  1
  Zr  Zr81  1  0.018728  0.269073  0.682281  1
  Zr  Zr82  1  0.518728  0.769073  0.682281  1
  Zr  Zr83  1  0.436679  0.186417  0.718693  1
  Zr  Zr84  1  0.936679  0.686417  0.718693  1
  Zr  Zr85  1  0.268728  0.019073  0.682281  1
  Zr  Zr86  1  0.768728  0.519073  0.682281  1
  Zr  Zr87  1  0.686679  0.936417  0.718693  1
  Zr  Zr88  1  0.186679  0.436417  0.718693  1
  Zr  Zr89  1  0.978332  0.978433  0.701178  1
  Zr  Zr90  1  0.478332  0.478433  0.701178  1
  Zr  Zr91  1  0.560335  0.060560  0.662004  1
  Zr  Zr92  1  0.060335  0.560560  0.662004  1
  Zr  Zr93  1  0.310335  0.310560  0.662004  1
  Zr  Zr94  1  0.810335  0.810560  0.662004  1
  Zr  Zr95  1  0.728332  0.228433  0.701178  1
  Zr  Zr96  1  0.228332  0.728433  0.701178  1
