# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05061842
_cell_length_b   5.05061842
_cell_length_c   47.56067138
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr20
_cell_volume   1050.67337189
_cell_formula_units_Z   20
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  0.170519  0.085902  0.315930  1
  Zr  Zr2  1  0.503852  0.752568  0.297739  1
  Zr  Zr3  1  0.503852  0.752568  0.360391  1
  Zr  Zr4  1  0.837186  0.419235  0.335555  1
  Zr  Zr5  1  0.837186  0.419235  0.402097  1
  Zr  Zr6  1  0.170519  0.085902  0.380800  1
  Zr  Zr7  1  0.170519  0.085902  0.446310  1
  Zr  Zr8  1  0.503852  0.752568  0.425157  1
  Zr  Zr9  1  0.503852  0.752568  0.490452  1
  Zr  Zr10  1  0.837186  0.419235  0.468176  1
  Zr  Zr11  1  0.837186  0.419235  0.534069  1
  Zr  Zr12  1  0.170519  0.085902  0.511792  1
  Zr  Zr13  1  0.170519  0.085902  0.577088  1
  Zr  Zr14  1  0.503852  0.752568  0.555935  1
  Zr  Zr15  1  0.503852  0.752568  0.621445  1
  Zr  Zr16  1  0.837186  0.419235  0.600148  1
  Zr  Zr17  1  0.837186  0.419235  0.666690  1
  Zr  Zr18  1  0.170519  0.085902  0.641854  1
  Zr  Zr19  1  0.170519  0.085902  0.704506  1
  Zr  Zr20  1  0.503852  0.752568  0.686315  1
