# generated using pymatgen
data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10598626
_cell_length_b   6.10598626
_cell_length_c   49.91133223
_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   'Zr27 Cu9'
_cell_volume   1611.54129707
_cell_formula_units_Z   9
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  0.002547  0.996487  0.299874  1
  Zr  Zr2  1  0.496092  0.502943  0.299874  1
  Zr  Zr3  1  0.002547  0.502943  0.299874  1
  Zr  Zr4  1  0.667620  0.666343  0.349704  1
  Zr  Zr5  1  0.165947  0.168015  0.349704  1
  Zr  Zr6  1  0.667620  0.168015  0.349704  1
  Zr  Zr7  1  0.334026  0.333530  0.400056  1
  Zr  Zr8  1  0.833135  0.834421  0.400056  1
  Zr  Zr9  1  0.334026  0.834421  0.400056  1
  Zr  Zr10  1  0.000399  1.000784  0.450128  1
  Zr  Zr11  1  0.500389  0.500795  0.450128  1
  Zr  Zr12  1  0.000399  0.500795  0.450128  1
  Zr  Zr13  1  0.667062  0.667458  0.500228  1
  Zr  Zr14  1  0.167062  0.167458  0.500228  1
  Zr  Zr15  1  0.667062  0.167458  0.500228  1
  Zr  Zr16  1  0.333725  0.334131  0.550327  1
  Zr  Zr17  1  0.833736  0.834121  0.550327  1
  Zr  Zr18  1  0.333725  0.834121  0.550327  1
  Zr  Zr19  1  1.000099  0.001385  0.600399  1
  Zr  Zr20  1  0.500990  0.500494  0.600399  1
  Zr  Zr21  1  1.000099  0.500494  0.600399  1
  Zr  Zr22  1  0.666505  0.668573  0.650752  1
  Zr  Zr23  1  0.168177  0.166900  0.650752  1
  Zr  Zr24  1  0.666505  0.166900  0.650752  1
  Zr  Zr25  1  0.331577  0.338428  0.700581  1
  Zr  Zr26  1  0.838033  0.831973  0.700581  1
  Zr  Zr27  1  0.331577  0.831973  0.700581  1
  Cu  Cu28  1  0.500396  0.000791  0.303109  1
  Cu  Cu29  1  0.167062  0.667458  0.350000  1
  Cu  Cu30  1  0.833729  0.334124  0.400024  1
  Cu  Cu31  1  0.500396  0.000791  0.450163  1
  Cu  Cu32  1  0.167062  0.667458  0.500228  1
  Cu  Cu33  1  0.833729  0.334124  0.550292  1
  Cu  Cu34  1  0.500396  0.000791  0.600431  1
  Cu  Cu35  1  0.167062  0.667458  0.650455  1
  Cu  Cu36  1  0.833729  0.334124  0.697347  1
