# generated using pymatgen
data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27987965
_cell_length_b   6.13533921
_cell_length_c   49.11983218
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr21 Cu7'
_cell_volume   1289.81377332
_cell_formula_units_Z   7
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  0.006376  0.375312  0.325874  1
  Zr  Zr2  1  0.006376  0.873792  0.325874  1
  Zr  Zr3  1  0.506376  0.624552  0.295555  1
  Zr  Zr4  1  1.006376  0.874303  0.389290  1
  Zr  Zr5  1  1.006376  0.374801  0.389290  1
  Zr  Zr6  1  0.506376  0.124552  0.358078  1
  Zr  Zr7  1  1.006376  0.374405  0.452082  1
  Zr  Zr8  1  0.006376  0.874700  0.452082  1
  Zr  Zr9  1  0.506376  0.624552  0.420809  1
  Zr  Zr10  1  0.006376  0.874599  0.514818  1
  Zr  Zr11  1  0.006376  0.374505  0.514818  1
  Zr  Zr12  1  0.506376  0.124552  0.483440  1
  Zr  Zr13  1  0.006376  0.374626  0.577584  1
  Zr  Zr14  1  0.006376  0.874478  0.577584  1
  Zr  Zr15  1  0.506376  0.624552  0.546126  1
  Zr  Zr16  1  0.006376  0.875657  0.640417  1
  Zr  Zr17  1  0.006376  0.373447  0.640417  1
  Zr  Zr18  1  0.506376  0.124552  0.608798  1
  Zr  Zr19  1  0.006376  0.365745  0.702197  1
  Zr  Zr20  1  0.006376  0.883359  0.702197  1
  Zr  Zr21  1  0.506376  0.624552  0.670863  1
  Cu  Cu22  1  0.506376  0.124552  0.301678  1
  Cu  Cu23  1  0.506376  0.624552  0.357339  1
  Cu  Cu24  1  0.506376  0.124552  0.420739  1
  Cu  Cu25  1  0.506376  0.624552  0.483452  1
  Cu  Cu26  1  0.506376  0.124552  0.546145  1
  Cu  Cu27  1  0.506376  0.624552  0.608811  1
  Cu  Cu28  1  0.506376  0.124552  0.670533  1
