# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19494137
_cell_length_b   13.47262482
_cell_length_c   48.01290294
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.13362853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr40
_cell_volume   2051.85634408
_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  0.519022  0.970074  0.314313  1
  Zr  Zr2  1  0.234298  0.539793  0.291553  1
  Zr  Zr3  1  0.119094  0.771239  0.296359  1
  Zr  Zr4  1  0.832955  0.343769  0.274325  1
  Zr  Zr5  1  0.084772  0.838582  0.359502  1
  Zr  Zr6  1  0.802470  0.403632  0.336522  1
  Zr  Zr7  1  0.683867  0.641446  0.342035  1
  Zr  Zr8  1  0.402515  0.205142  0.317660  1
  Zr  Zr9  1  0.650301  0.707379  0.405471  1
  Zr  Zr10  1  0.367648  0.272849  0.382296  1
  Zr  Zr11  1  0.249512  0.510051  0.386848  1
  Zr  Zr12  1  0.966527  0.076210  0.364406  1
  Zr  Zr13  1  0.215860  0.576023  0.450857  1
  Zr  Zr14  1  0.933026  0.141808  0.428044  1
  Zr  Zr15  1  0.814757  0.379299  0.432196  1
  Zr  Zr16  1  0.532030  0.944821  0.409516  1
  Zr  Zr17  1  0.781124  0.445244  0.496304  1
  Zr  Zr18  1  0.498409  0.010787  0.473568  1
  Zr  Zr19  1  0.379913  0.248703  0.477743  1
  Zr  Zr20  1  0.097191  0.814246  0.455095  1
  Zr  Zr21  1  0.346466  0.314318  0.541727  1
  Zr  Zr22  1  0.063743  0.879861  0.519079  1
  Zr  Zr23  1  0.945248  0.117777  0.523254  1
  Zr  Zr24  1  0.662532  0.683320  0.500518  1
  Zr  Zr25  1  0.911627  0.183743  0.587306  1
  Zr  Zr26  1  0.628899  0.749266  0.564626  1
  Zr  Zr27  1  0.510630  0.986756  0.568778  1
  Zr  Zr28  1  0.227796  0.552541  0.545965  1
  Zr  Zr29  1  0.477129  0.052354  0.632416  1
  Zr  Zr30  1  0.194145  0.618513  0.609974  1
  Zr  Zr31  1  0.076008  0.855716  0.614526  1
  Zr  Zr32  1  0.793355  0.421185  0.591351  1
  Zr  Zr33  1  0.041142  0.923422  0.679162  1
  Zr  Zr34  1  0.759789  0.487119  0.654787  1
  Zr  Zr35  1  0.641186  0.724932  0.660300  1
  Zr  Zr36  1  0.358884  0.289982  0.637320  1
  Zr  Zr37  1  0.610702  0.784795  0.722497  1
  Zr  Zr38  1  0.324563  0.357325  0.700463  1
  Zr  Zr39  1  0.209358  0.588771  0.705269  1
  Zr  Zr40  1  0.924634  0.158490  0.682509  1
