# generated using pymatgen
data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11207624
_cell_length_b   6.11207624
_cell_length_c   44.95183434
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr24 Cu8'
_cell_volume   1454.30526505
_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  0.169207  0.169933  0.306096  1
  Zr  Zr2  1  0.663767  0.169933  0.306096  1
  Zr  Zr3  1  0.169207  0.664493  0.306096  1
  Zr  Zr4  1  0.834485  0.835212  0.361529  1
  Zr  Zr5  1  0.333210  0.835212  0.361529  1
  Zr  Zr6  1  0.834485  0.333937  0.361529  1
  Zr  Zr7  1  0.500843  0.501569  0.417383  1
  Zr  Zr8  1  1.000495  0.501569  0.417383  1
  Zr  Zr9  1  0.500843  1.001222  0.417383  1
  Zr  Zr10  1  0.167391  0.168117  0.473149  1
  Zr  Zr11  1  0.667399  0.168117  0.473149  1
  Zr  Zr12  1  0.167391  0.668126  0.473149  1
  Zr  Zr13  1  0.834063  0.834790  0.528923  1
  Zr  Zr14  1  0.334055  0.834790  0.528923  1
  Zr  Zr15  1  0.834063  0.334781  0.528923  1
  Zr  Zr16  1  0.500611  0.501338  0.584689  1
  Zr  Zr17  1  0.000958  0.501338  0.584689  1
  Zr  Zr18  1  0.500611  0.001685  0.584689  1
  Zr  Zr19  1  0.166968  0.167695  0.640542  1
  Zr  Zr20  1  0.668243  0.167695  0.640542  1
  Zr  Zr21  1  0.166968  0.668970  0.640542  1
  Zr  Zr22  1  0.832247  0.832973  0.695976  1
  Zr  Zr23  1  0.337687  0.832973  0.695976  1
  Zr  Zr24  1  0.832247  0.338414  0.695976  1
  Cu  Cu25  1  0.667393  0.668120  0.310626  1
  Cu  Cu26  1  0.334060  0.334787  0.361344  1
  Cu  Cu27  1  1.000727  1.001453  0.417392  1
  Cu  Cu28  1  0.667393  0.668120  0.473167  1
  Cu  Cu29  1  0.334060  0.334787  0.528905  1
  Cu  Cu30  1  1.000727  1.001453  0.584679  1
  Cu  Cu31  1  0.667393  0.668120  0.640728  1
  Cu  Cu32  1  0.334060  0.334787  0.691446  1
