# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97593578
_cell_length_b   6.79358519
_cell_length_c   47.23529305
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   48.70740085
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr18 Ni54'
_cell_volume   2164.14974905
_cell_formula_units_Z   18
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  0.003107  0.660705  0.295557  1
  Zr  Zr2  1  0.132964  0.041303  0.315255  1
  Zr  Zr3  1  0.640266  0.388865  0.344383  1
  Zr  Zr4  1  0.786025  0.756623  0.367279  1
  Zr  Zr5  1  0.269463  0.128024  0.391483  1
  Zr  Zr6  1  0.414102  0.503604  0.414271  1
  Zr  Zr7  1  0.899130  0.872410  0.438679  1
  Zr  Zr8  1  0.043995  0.245608  0.462325  1
  Zr  Zr9  1  0.528542  0.615368  0.486653  1
  Zr  Zr10  1  0.672775  0.989862  0.510130  1
  Zr  Zr11  1  0.157322  0.359621  0.534458  1
  Zr  Zr12  1  0.302187  0.732819  0.558104  1
  Zr  Zr13  1  0.787215  0.101625  0.582512  1
  Zr  Zr14  1  0.931854  0.477205  0.605300  1
  Zr  Zr15  1  0.415292  0.848607  0.629504  1
  Zr  Zr16  1  0.561051  0.216364  0.652400  1
  Zr  Zr17  1  0.068353  0.563926  0.681528  1
  Zr  Zr18  1  0.198210  0.944524  0.701226  1
  Ni  Ni19  1  0.812750  0.534206  0.319640  1
  Ni  Ni20  1  0.794030  0.184373  0.295404  1
  Ni  Ni21  1  0.345173  0.157854  0.297946  1
  Ni  Ni22  1  0.327153  0.517851  0.319466  1
  Ni  Ni23  1  0.499894  0.671730  0.297574  1
  Ni  Ni24  1  0.647025  0.022611  0.319776  1
  Ni  Ni25  1  0.450142  0.260669  0.366237  1
  Ni  Ni26  1  0.458170  0.899440  0.342778  1
  Ni  Ni27  1  0.969810  0.888537  0.342480  1
  Ni  Ni28  1  0.960019  0.250592  0.366925  1
  Ni  Ni29  1  0.139690  0.391945  0.342655  1
  Ni  Ni30  1  0.278019  0.765561  0.365221  1
  Ni  Ni31  1  0.082525  1.002204  0.414371  1
  Ni  Ni32  1  0.101570  0.632159  0.389984  1
  Ni  Ni33  1  0.601217  0.628560  0.391244  1
  Ni  Ni34  1  0.583919  0.999403  0.415437  1
  Ni  Ni35  1  0.773336  0.126644  0.390853  1
  Ni  Ni36  1  0.912565  0.502173  0.414656  1
  Ni  Ni37  1  0.711407  0.746545  0.462469  1
  Ni  Ni38  1  0.729556  0.375273  0.438249  1
  Ni  Ni39  1  0.231346  0.372660  0.438776  1
  Ni  Ni40  1  0.213555  0.741942  0.462994  1
  Ni  Ni41  1  0.401463  0.871800  0.439129  1
  Ni  Ni42  1  0.541497  0.246617  0.462352  1
  Ni  Ni43  1  0.340100  0.490692  0.510180  1
  Ni  Ni44  1  0.358237  0.120322  0.486050  1
  Ni  Ni45  1  0.861217  0.114538  0.486602  1
  Ni  Ni46  1  0.843080  0.484908  0.510733  1
  Ni  Ni47  1  0.030063  0.615866  0.486602  1
  Ni  Ni48  1  0.171254  0.989363  0.510180  1
  Ni  Ni49  1  0.969971  0.232569  0.558006  1
  Ni  Ni50  1  0.987762  0.863287  0.533788  1
  Ni  Ni51  1  0.489910  0.858684  0.534313  1
  Ni  Ni52  1  0.471761  0.229956  0.558534  1
  Ni  Ni53  1  0.659820  0.358613  0.534430  1
  Ni  Ni54  1  0.799854  0.733430  0.557653  1
  Ni  Ni55  1  0.600100  0.976669  0.605539  1
  Ni  Ni56  1  0.617398  0.605826  0.581345  1
  Ni  Ni57  1  0.118792  0.603025  0.582412  1
  Ni  Ni58  1  0.099747  0.973070  0.606798  1
  Ni  Ni59  1  0.288752  0.103056  0.582126  1
  Ni  Ni60  1  0.427981  0.478586  0.605929  1
  Ni  Ni61  1  0.231507  0.716692  0.654302  1
  Ni  Ni62  1  0.241298  0.354637  0.629857  1
  Ni  Ni63  1  0.751175  0.344560  0.630545  1
  Ni  Ni64  1  0.743147  0.705789  0.654005  1
  Ni  Ni65  1  0.923298  0.839669  0.631562  1
  Ni  Ni66  1  0.061627  0.213284  0.654127  1
  Ni  Ni67  1  0.856144  0.447375  0.698836  1
  Ni  Ni68  1  0.874164  0.087378  0.677316  1
  Ni  Ni69  1  0.388567  0.071023  0.677143  1
  Ni  Ni70  1  0.407287  0.420856  0.701378  1
  Ni  Ni71  1  0.554292  0.582618  0.677006  1
  Ni  Ni72  1  0.701423  0.933499  0.699209  1
