# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21742692
_cell_length_b   3.21742692
_cell_length_c   46.91827192
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr8
_cell_volume   420.620100518
_cell_formula_units_Z   8
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  0.334003  0.667113  0.361125  1
  Zr  Zr2  1  0.667336  0.333780  0.305924  1
  Zr  Zr3  1  0.334003  0.667113  0.472391  1
  Zr  Zr4  1  0.667336  0.333780  0.416784  1
  Zr  Zr5  1  0.334003  0.667113  0.583612  1
  Zr  Zr6  1  0.667336  0.333780  0.528005  1
  Zr  Zr7  1  0.334003  0.667113  0.694472  1
  Zr  Zr8  1  0.667336  0.333780  0.639271  1
