# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12658551
_cell_length_b   10.25368941
_cell_length_c   48.97420963
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.68716414
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr20 Ni60'
_cell_volume   2490.27908982
_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  0.886105  0.254599  0.348882  1
  Zr  Zr2  1  0.696472  0.877120  0.303971  1
  Zr  Zr3  1  0.516008  0.516685  0.343879  1
  Zr  Zr4  1  0.321001  0.125385  0.301481  1
  Zr  Zr5  1  0.278046  0.040194  0.431688  1
  Zr  Zr6  1  0.081546  0.646966  0.390082  1
  Zr  Zr7  1  0.909089  0.302605  0.426983  1
  Zr  Zr8  1  0.712008  0.907983  0.385298  1
  Zr  Zr9  1  0.672252  0.829844  0.515041  1
  Zr  Zr10  1  0.475161  0.435159  0.473435  1
  Zr  Zr11  1  0.303389  0.092270  0.510237  1
  Zr  Zr12  1  0.106298  0.697585  0.468630  1
  Zr  Zr13  1  0.066542  0.619446  0.598373  1
  Zr  Zr14  1  0.869462  0.224824  0.556688  1
  Zr  Zr15  1  0.697004  0.880463  0.593589  1
  Zr  Zr16  1  0.500505  0.487235  0.551983  1
  Zr  Zr17  1  0.457549  0.402044  0.682190  1
  Zr  Zr18  1  0.262542  0.010744  0.639792  1
  Zr  Zr19  1  0.082078  0.650309  0.679700  1
  Zr  Zr20  1  0.892445  0.272830  0.634789  1
  Ni  Ni21  1  0.195627  0.369336  0.306602  1
  Ni  Ni22  1  0.389258  0.756800  0.346960  1
  Ni  Ni23  1  0.018274  0.521490  0.342446  1
  Ni  Ni24  1  0.827541  0.138575  0.303713  1
  Ni  Ni25  1  0.822490  0.631442  0.302483  1
  Ni  Ni26  1  0.018608  0.015873  0.343075  1
  Ni  Ni27  1  0.383645  0.249617  0.348530  1
  Ni  Ni28  1  0.187021  0.858161  0.308873  1
  Ni  Ni29  1  0.692022  0.369328  0.306653  1
  Ni  Ni30  1  0.884259  0.756997  0.346978  1
  Ni  Ni31  1  0.321524  0.631383  0.302497  1
  Ni  Ni32  1  0.512924  0.015690  0.343071  1
  Ni  Ni33  1  0.578485  0.145493  0.389971  1
  Ni  Ni34  1  0.776099  0.540887  0.431709  1
  Ni  Ni35  1  0.409818  0.304287  0.426414  1
  Ni  Ni36  1  0.212901  0.910088  0.383731  1
  Ni  Ni37  1  0.216168  0.407903  0.385714  1
  Ni  Ni38  1  0.411422  0.803230  0.427096  1
  Ni  Ni39  1  0.777516  0.038892  0.432424  1
  Ni  Ni40  1  0.581062  0.645610  0.390661  1
  Ni  Ni41  1  0.084253  0.145823  0.389988  1
  Ni  Ni42  1  0.281115  0.541311  0.431735  1
  Ni  Ni43  1  0.707061  0.407525  0.385655  1
  Ni  Ni44  1  0.906779  0.802859  0.427076  1
  Ni  Ni45  1  0.973263  0.935519  0.473368  1
  Ni  Ni46  1  0.170243  0.330197  0.514984  1
  Ni  Ni47  1  0.804238  0.094180  0.509596  1
  Ni  Ni48  1  0.607178  0.699558  0.467919  1
  Ni  Ni49  1  0.608307  0.197232  0.468687  1
  Ni  Ni50  1  0.805287  0.591910  0.510304  1
  Ni  Ni51  1  0.171372  0.827871  0.515752  1
  Ni  Ni52  1  0.974312  0.433249  0.474075  1
  Ni  Ni53  1  0.478129  0.935896  0.473389  1
  Ni  Ni54  1  0.675181  0.330573  0.515005  1
  Ni  Ni55  1  0.103369  0.196856  0.468666  1
  Ni  Ni56  1  0.300421  0.591533  0.510283  1
  Ni  Ni57  1  0.367128  0.724199  0.556575  1
  Ni  Ni58  1  0.562382  0.119525  0.597958  1
  Ni  Ni59  1  0.197489  0.881819  0.593011  1
  Ni  Ni60  1  1.001034  0.488537  0.551247  1
  Ni  Ni61  1  1.002451  0.986542  0.551963  1
  Ni  Ni62  1  0.200065  0.381936  0.593700  1
  Ni  Ni63  1  0.565649  0.617341  0.599940  1
  Ni  Ni64  1  0.368732  0.223142  0.557257  1
  Ni  Ni65  1  0.871772  0.724570  0.556595  1
  Ni  Ni66  1  0.071489  0.119904  0.598016  1
  Ni  Ni67  1  0.497435  0.986118  0.551937  1
  Ni  Ni68  1  0.694297  0.381606  0.593684  1
  Ni  Ni69  1  0.759942  0.511556  0.640596  1
  Ni  Ni70  1  0.956060  0.895987  0.681188  1
  Ni  Ni71  1  0.591529  0.669268  0.674798  1
  Ni  Ni72  1  0.394906  0.277812  0.635141  1
  Ni  Ni73  1  0.389292  0.770629  0.636712  1
  Ni  Ni74  1  0.582923  0.158093  0.677069  1
  Ni  Ni75  1  0.951009  0.388854  0.679959  1
  Ni  Ni76  1  0.760276  0.005939  0.641226  1
  Ni  Ni77  1  0.265626  0.511739  0.640600  1
  Ni  Ni78  1  0.457026  0.896046  0.681174  1
  Ni  Ni79  1  0.894292  0.770432  0.636694  1
  Ni  Ni80  1  0.086528  0.158101  0.677018  1
