# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19829121
_cell_length_b   7.64888998
_cell_length_c   49.60135551
_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   Zr24
_cell_volume   1213.4166867
_cell_formula_units_Z   24
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  1.003441  0.168148  0.300302  1
  Zr  Zr2  1  0.503441  0.896467  0.338222  1
  Zr  Zr3  1  0.503441  0.846625  0.276097  1
  Zr  Zr4  1  1.003441  0.570929  0.312573  1
  Zr  Zr5  1  1.003441  0.629272  0.376994  1
  Zr  Zr6  1  0.503441  0.361519  0.415705  1
  Zr  Zr7  1  0.503441  0.304785  0.352269  1
  Zr  Zr8  1  1.003441  0.037071  0.390267  1
  Zr  Zr9  1  1.003441  0.093753  0.454149  1
  Zr  Zr10  1  0.503441  0.826595  0.492647  1
  Zr  Zr11  1  0.503441  0.769945  0.428717  1
  Zr  Zr12  1  1.003441  0.502936  0.467289  1
  Zr  Zr13  1  1.003441  0.559230  0.531121  1
  Zr  Zr14  1  0.503441  0.292221  0.569693  1
  Zr  Zr15  1  0.503441  0.235571  0.505764  1
  Zr  Zr16  1  1.003441  0.968413  0.544262  1
  Zr  Zr17  1  1.003441  0.025095  0.608143  1
  Zr  Zr18  1  0.503441  0.757381  0.646141  1
  Zr  Zr19  1  0.503441  0.700647  0.582705  1
  Zr  Zr20  1  1.003441  0.432894  0.621416  1
  Zr  Zr21  1  1.003441  0.491237  0.685837  1
  Zr  Zr22  1  0.503441  0.215541  0.722313  1
  Zr  Zr23  1  0.503441  0.165699  0.660188  1
  Zr  Zr24  1  1.003441  0.894018  0.698108  1
