# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42415945
_cell_length_b   6.42415945
_cell_length_c   47.17792510
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr32
_cell_volume   1686.17284659
_cell_formula_units_Z   32
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  0.666774  0.166882  0.306303  1
  Zr  Zr2  1  0.166774  0.666882  0.306303  1
  Zr  Zr3  1  0.666774  0.666882  0.306303  1
  Zr  Zr4  1  0.166774  0.166882  0.306303  1
  Zr  Zr5  1  0.333441  0.833549  0.361409  1
  Zr  Zr6  1  0.833441  0.333549  0.361409  1
  Zr  Zr7  1  0.333441  0.333549  0.361409  1
  Zr  Zr8  1  0.833441  0.833549  0.361409  1
  Zr  Zr9  1  0.000108  0.500216  0.417097  1
  Zr  Zr10  1  0.500108  1.000216  0.417097  1
  Zr  Zr11  1  0.000108  1.000216  0.417097  1
  Zr  Zr12  1  0.500108  0.500216  0.417097  1
  Zr  Zr13  1  0.666774  0.166882  0.472717  1
  Zr  Zr14  1  0.166774  0.666882  0.472717  1
  Zr  Zr15  1  0.666774  0.666882  0.472717  1
  Zr  Zr16  1  0.166774  0.166882  0.472717  1
  Zr  Zr17  1  0.333441  0.833549  0.528346  1
  Zr  Zr18  1  0.833441  0.333549  0.528346  1
  Zr  Zr19  1  0.333441  0.333549  0.528346  1
  Zr  Zr20  1  0.833441  0.833549  0.528346  1
  Zr  Zr21  1  0.000108  0.500216  0.583966  1
  Zr  Zr22  1  0.500108  1.000216  0.583966  1
  Zr  Zr23  1  0.000108  1.000216  0.583966  1
  Zr  Zr24  1  0.500108  0.500216  0.583966  1
  Zr  Zr25  1  0.666774  0.166882  0.639654  1
  Zr  Zr26  1  0.166774  0.666882  0.639654  1
  Zr  Zr27  1  0.666774  0.666882  0.639654  1
  Zr  Zr28  1  0.166774  0.166882  0.639654  1
  Zr  Zr29  1  0.333441  0.833549  0.694760  1
  Zr  Zr30  1  0.833441  0.333549  0.694760  1
  Zr  Zr31  1  0.333441  0.333549  0.694760  1
  Zr  Zr32  1  0.833441  0.833549  0.694760  1
