# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19272458
_cell_length_b   11.80611158
_cell_length_c   51.70202619
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr36
_cell_volume   1948.83872992
_cell_formula_units_Z   36
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  1.057882  0.141519  0.310804  1
  Zr  Zr2  1  1.057882  0.794817  0.269607  1
  Zr  Zr3  1  1.057882  0.531909  0.262979  1
  Zr  Zr4  1  0.557882  0.031909  0.262979  1
  Zr  Zr5  1  0.557882  0.641519  0.310804  1
  Zr  Zr6  1  0.557882  0.294817  0.269607  1
  Zr  Zr7  1  1.057882  0.020627  0.365605  1
  Zr  Zr8  1  1.057882  0.754008  0.358168  1
  Zr  Zr9  1  1.057882  0.408932  0.317252  1
  Zr  Zr10  1  0.557882  0.908932  0.317252  1
  Zr  Zr11  1  0.557882  0.520627  0.365605  1
  Zr  Zr12  1  0.557882  0.254008  0.358168  1
  Zr  Zr13  1  1.057882  0.976716  0.453800  1
  Zr  Zr14  1  1.057882  0.632608  0.413448  1
  Zr  Zr15  1  1.057882  0.365054  0.406023  1
  Zr  Zr16  1  0.557882  0.865054  0.406023  1
  Zr  Zr17  1  0.557882  0.476716  0.453800  1
  Zr  Zr18  1  0.557882  0.132608  0.413448  1
  Zr  Zr19  1  1.057882  0.855786  0.509092  1
  Zr  Zr20  1  1.057882  0.588232  0.501667  1
  Zr  Zr21  1  1.057882  0.244124  0.461315  1
  Zr  Zr22  1  0.557882  0.744124  0.461315  1
  Zr  Zr23  1  0.557882  0.355786  0.509092  1
  Zr  Zr24  1  0.557882  0.088232  0.501667  1
  Zr  Zr25  1  1.057882  0.811908  0.597863  1
  Zr  Zr26  1  1.057882  0.466832  0.556947  1
  Zr  Zr27  1  1.057882  0.200212  0.549510  1
  Zr  Zr28  1  0.557882  0.700212  0.549510  1
  Zr  Zr29  1  0.557882  0.311908  0.597863  1
  Zr  Zr30  1  0.557882  0.966832  0.556947  1
  Zr  Zr31  1  1.057882  0.688930  0.652135  1
  Zr  Zr32  1  1.057882  0.426023  0.645508  1
  Zr  Zr33  1  1.057882  0.079321  0.604311  1
  Zr  Zr34  1  0.557882  0.579321  0.604311  1
  Zr  Zr35  1  0.557882  0.188930  0.652135  1
  Zr  Zr36  1  0.557882  0.926023  0.645508  1
